lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WGXUQUPBNGMMPM-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 432.5, ALogP 3.71, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C(c4c[nH]c5ccccc45)=CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KNLMNSUTXWVHPN-HBMTYJCASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the binding affinity to opioid receptor kappa using [3H]-EK as radioligand in guinea pig brain membrane
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 440.54, ALogP 4.13, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): CC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QNVKCXXNTZQSAE-VSHLJNTCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DADLE from Opioid receptor kappa 1 in guinea pig brain membrane
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.48, ALogP 1.46, HBA 5, HBD 3, PSA 82.03, QED 0.74
Compound (SMILES): N=C(N)Nc1ccc2c3c([nH]c2c1)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: XDKOGAAFSBGLBO-GYHUNEDQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human MOR expressed in HEK293 cells assessed as inhibition constant by GTPgammaS assay
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): N=C(N)Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: UYFZXRFRBFUSKY-NVHRKQFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse delta-opioid receptor was determined using [3H]diprenorphine as radioligand
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): N=C(N)Nc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: LTENWTKKSMWWCO-NVHRKQFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse delta-opioid receptor was determined using [3H]diprenorphine as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 471.56, ALogP 2.88, HBA 5, HBD 6, PSA 130.62, QED 0.26
Compound (SMILES): Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@H](C5)[C@]4(O)C3)C[C@H]1CNCC[C@@H]1C2
InChIKey: SZENRBNMGXKTPI-IRSBHUGMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against mu-opioid receptor in guinea pig ileum longitudinal muscle using morphine
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.64, ALogP 2.75, HBA 6, HBD 3, PSA 69.89, QED 0.61
Compound (SMILES): Cn1c2c(c3c1[C@@H]1Oc4c(O)ccc5c4[C@@]14CCN(CC1CC1)[C@H](C5)[C@]4(O)C3)C[C@H]1CN(C(=O)OCc3ccccc3)CC[C@@H]1C2
InChIKey: BCPUGGCDIQTIQA-NDKXRCAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity against mu-opioid receptor in guinea pig ileum longitudinal muscle using morphine
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 621.78, ALogP 4.8, HBA 7, HBD 2, PSA 87.4, QED 0.44
Compound (SMILES): O=Cc1ccc(C(=O)NCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)C2O6)cc1C=O
InChIKey: IROYYIATGDSDTC-QSYHEVDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H]- diprenorphine binding to Opioid receptor delta 1
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 559.62, ALogP 1.5, HBA 8, HBD 4, PSA 145.27, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XEXVJJBUTPOPFH-GNUVVZJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 453.32, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](I)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: XEXVJJBUTPOPFH-LRLHPVAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 453.32, ALogP 2.76, HBA 4, HBD 2, PSA 52.93, QED 0.53
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](F)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PFHGRTXJSIKXPW-GNUVVZJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
Measurement: Ki = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 345.41, ALogP 2.29, HBA 4, HBD 2, PSA 52.93, QED 0.86
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](Br)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FKIMQZYKFBLWAV-LRLHPVAZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: In vito concentration required to displace [3H]cyclofoxy (Kd = 0.8 nM and concentration is 1.3 nM) from mu and kappa2 receptor in rat brain membranes.
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 406.32, ALogP 2.72, HBA 4, HBD 2, PSA 52.93, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC12CCC(=O)C3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: LEZJEUHTDDKUOY-WSJKKYGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of radioligand [3H]- DPDPE on Opioid receptor delta 1 in monkey brain membranes range; Value ranges from (34.0-43.2)
Measurement: Ki = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 489.02, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CC(C)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JZIDYGOQFGSPBI-VKQIGKSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain homogenates.
Measurement: Ki = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 547.1, ALogP 5.1, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): C=CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HRGWOBWNQPZNAE-VKQIGKSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain homogenates.
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 545.08, ALogP 4.88, HBA 5, HBD 1, PSA 67.87, QED 0.38
Compound (SMILES): C#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BGPVJFXENKTUOS-VKQIGKSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain homogenates.
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 543.06, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.42
Compound (SMILES): N#CCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZBEAPJFBGFTEGP-XHHGYVPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain homogenates.
Measurement: Ki = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 544.05, ALogP 4.21, HBA 6, HBD 1, PSA 91.66, QED 0.53
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)C3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: DHBKAQUJRFTZOM-MNKNVGQRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADL from delta opioid receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 504.63, ALogP 5.45, HBA 4, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): COC(=O)COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DIFNRVFIVBFMQU-KNJNRNFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain homogenates.
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 577.08, ALogP 3.86, HBA 7, HBD 1, PSA 94.17, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(OCC5CC5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: NCTBMRDHRHPUBF-TVGHXLIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain homogenates.
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 559.11, ALogP 5.1, HBA 5, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CCCOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YMXIFQQEPLWWIN-VKQIGKSZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: In vitro binding affinity against Opioid receptor delta 1 (DPDPE) in rat brain homogenates.
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 547.1, ALogP 5.1, HBA 5, HBD 1, PSA 67.87, QED 0.47
Compound (SMILES): COC(=O)CC(SCC(N)C(=O)O)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PPTZLRVVMLVSKV-KYRBCQOCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory concentration against mu-opioid receptor in mouse vas deferens
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 575.68, ALogP 0.52, HBA 10, HBD 5, PSA 171.65, QED 0.25
Compound (SMILES): COC(=O)CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: CMXFDERRQSFBJM-DUFLPTJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory concentration against mu-opioid receptor in mouse vas deferens
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 761.85, ALogP -1.02, HBA 13, HBD 8, PSA 267.15, QED 0.09
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4C31CCN(CC1CC1)[C@@H]2C5
InChIKey: OMUSJJBIQWMCAN-DYOOUZMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at mu opioid receptor 1 in rat brain membrane by [3H]DAMGO displacement.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 456.59, ALogP 4.79, HBA 4, HBD 2, PSA 57.72, QED 0.59
Compound (SMILES): CCCN/C(=N\CC1CC1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: VUUJBRRBZNBKAX-ZLFJBEIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 15.48 nM (pChEMBL 7.809999942779541)
Descriptors: MW 567.73, ALogP 4.75, HBA 5, HBD 5, PSA 105.14, QED 0.21
Compound (SMILES): N/C(=N/Cc1ccc([N+](=O)[O-])cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: SASAZVARTCQBSS-ZLFJBEIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 95.82 nM (pChEMBL 7.019999980926514)
Descriptors: MW 606.68, ALogP 4.41, HBA 7, HBD 5, PSA 162.27, QED 0.09
Compound (SMILES): N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc([N+](=O)[O-])cc1
InChIKey: HCJUFDKLTMZAFF-VHZJUZHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 634.74, ALogP 4.13, HBA 7, HBD 5, PSA 162.27, QED 0.08
Compound (SMILES): CCCC/N=C(\NCCCC)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: MWZUYJCNRGOMSC-XCQSDYEBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 15.04 nM (pChEMBL 7.820000171661377)
Descriptors: MW 583.78, ALogP 5.53, HBA 5, HBD 5, PSA 105.14, QED 0.13
Compound (SMILES): CCC/N=C(\NCCC)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: FRZMZWOZKHSEPL-YIAOTGBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 8.52 nM (pChEMBL 8.069999694824219)
Descriptors: MW 555.72, ALogP 4.75, HBA 5, HBD 5, PSA 105.14, QED 0.21
Compound (SMILES): N/C(=N/Cc1ccc(O)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: DZTFAJAJXXLJSD-ZLFJBEIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 41.86 nM (pChEMBL 7.380000114440918)
Descriptors: MW 577.69, ALogP 4.21, HBA 6, HBD 6, PSA 139.36, QED 0.15
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(N/C(=N/CC6CC6)NCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VYGKEOJOVOFPGO-DAZROVDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 18.06 nM (pChEMBL 7.739999771118164)
Descriptors: MW 615.78, ALogP 5.54, HBA 5, HBD 5, PSA 105.14, QED 0.14
Compound (SMILES): N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc(N)cc1
InChIKey: BAGSWFVPCZQGHT-VHZJUZHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.76, ALogP 3.8, HBA 6, HBD 6, PSA 145.15, QED 0.11
Compound (SMILES): CCCC/N=C(\NCCCC)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: ZRUAIILLUMGCGM-XRQFBBPYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 611.83, ALogP 5.25, HBA 5, HBD 5, PSA 105.14, QED 0.12
Compound (SMILES): N/C(=N/Cc1cccc(O)c1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: RZHLYZRQVRGDTC-ZLFJBEIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 17.58 nM (pChEMBL 7.75)
Descriptors: MW 577.69, ALogP 4.21, HBA 6, HBD 6, PSA 139.36, QED 0.15
Compound (SMILES): N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc(Cl)cc1
InChIKey: QVNQMMJZMWHYPE-VHZJUZHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 19.18 nM (pChEMBL 7.71999979019165)
Descriptors: MW 624.19, ALogP 4.87, HBA 5, HBD 5, PSA 119.13, QED 0.15
Compound (SMILES): N/C(=N\CCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccccc1
InChIKey: ZJXDXDBINNENEV-VHZJUZHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 7.24 nM (pChEMBL 8.140000343322754)
Descriptors: MW 589.74, ALogP 4.22, HBA 5, HBD 5, PSA 119.13, QED 0.16
Compound (SMILES): N/C(=N/Cc1ccccc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: BBLCKPUTLBGITK-ZLFJBEIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 26.81 nM (pChEMBL 7.570000171661377)
Descriptors: MW 561.69, ALogP 4.5, HBA 5, HBD 5, PSA 119.13, QED 0.18
Compound (SMILES): N/C(=N/Cc1ccc(N)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: GHAPLJBHDSIAQF-ZLFJBEIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 23.91 nM (pChEMBL 7.619999885559082)
Descriptors: MW 576.7, ALogP 4.08, HBA 6, HBD 6, PSA 145.15, QED 0.12
Compound (SMILES): N/C(=N/Cc1ccc(Cl)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: OAEPINWNHRSASK-ZLFJBEIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against cloned human Opioid receptor delta 1 transfected into chinese hamster ovary cells using [3H]Cl-DPDPE as radioligand
Measurement: Ki = 85.05 nM (pChEMBL 7.070000171661377)
Descriptors: MW 596.13, ALogP 5.15, HBA 5, HBD 5, PSA 119.13, QED 0.16
Compound (SMILES): O=C1[C@@H](Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZLMLSUIQTYFLKF-XKVUGNILSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 431.53, ALogP 2.99, HBA 5, HBD 2, PSA 70, QED 0.78
Compound (SMILES): Oc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)Oc1ccccc1O4
InChIKey: HJKPRFHQSGEUNO-ZBCONREDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.5, ALogP 3.12, HBA 6, HBD 2, PSA 71.39, QED 0.76
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SFLCXMVISVDENK-PUKUCHAGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 418.54, ALogP 3.44, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1ccccc1C2
InChIKey: WLGQGKOZUDOESI-NZHOUOPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 70, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SFLCXMVISVDENK-GDHDYFBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET ligand
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 418.54, ALogP 3.44, HBA 5, HBD 3, PSA 64.96, QED 0.71
Compound (SMILES): CC1c2c([nH]c3ccccc23)[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@H]13
InChIKey: KVTPARWKGZYKAU-HUJPTLTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 412.53, ALogP 5.02, HBA 3, HBD 2, PSA 48.49, QED 0.62
Compound (SMILES): O=C(Oc1ccc2c3c([nH]c2c1)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)c1ccccc1
InChIKey: YDIVJSMBPBAXTA-TZKLVDRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-KLWPZSMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(-c6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PKDUVBIPSGHDLQ-BESSAKRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(Oc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5)c1ccccc1
InChIKey: BYORKABZAJJLNM-TZKLVDRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cc(-c6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: LAFAZHYCYGLKBS-KLWPZSMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cc(Oc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: OOLKCFWNZIVZNS-KLWPZSMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): O=C(Oc1cccc2[nH]c3c(c12)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5)c1ccccc1
InChIKey: MRKLHNJPXVBQFT-QZOULDPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(Oc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SSFSWVIFTITAGI-BESSAKRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(Oc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: VRPOLMJTYHGPAL-KLWPZSMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cccc(Oc6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JEUCGGOZAIJNFG-BESSAKRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5cccc(-c6ccccc6)c5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BODOIOJWEKAOMM-BESSAKRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O=C(Oc1cccc2c3c([nH]c12)[C@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3)c1ccccc1
InChIKey: SLGSSMYMICBOSP-QZOULDPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 534.61, ALogP 4.79, HBA 6, HBD 3, PSA 95.02, QED 0.26
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1c4[nH]c5ccc(/C=C/c6ccccn6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: BXJRBGNXZAKXLL-FLQNDTOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 517.63, ALogP 5.14, HBA 5, HBD 3, PSA 81.61, QED 0.35
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@H]3Oc4cccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: BNDYELSFPYVIDT-ATPOPXNDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu receptor in rat brain.
Measurement: Ki > 5682 nM (pChEMBL 5.244999885559082)
Descriptors: MW 398.51, ALogP 3.87, HBA 3, HBD 2, PSA 48.49, QED 0.69
Compound (SMILES): C=Cc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JKBOCGBMQDHFHI-HLJLCZKJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 424.54, ALogP 4.51, HBA 3, HBD 2, PSA 48.49, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: USUATCCCIDHRPH-DNIKMYEQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 515.57, ALogP 3.27, HBA 7, HBD 2, PSA 122.01, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HKFWFMQRXDJWRR-APKKWQIUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
Measurement: EC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.62, ALogP 3.97, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: XJIJVLIGDNTFBP-DCKFNVBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.01, ALogP 4.02, HBA 5, HBD 2, PSA 78.87, QED 0.6
Compound (SMILES): Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: DUMZLVMMOPXENF-JSZJOHKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 484.6, ALogP 3.67, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HIVXXDSZTCJSFW-WDJVXPEUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 529.59, ALogP 3.57, HBA 7, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DAGJGFYYIBDDIY-JSZJOHKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 519.04, ALogP 4.32, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): C=CCN1CC[C@]23CC(=O)CC[C@@]2(OC)[C@H]1Cc1cccc(OC)c13
InChIKey: PCHFIFRJLZPVPT-HMXCVIKNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.45, ALogP 2.89, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCCOc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: ONTSMVMHZIYPME-QLBJFCOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 397.56, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CC(C)OC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: ZAQLTGAFVMGUMB-NUWOQIAWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to 5-hydroxytryptamine (5-HT) transporter
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: ZEOHVQFWFVMPGM-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to displace [3H]mazindol from dopamine transporter
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1[C@@H]2CC[C@@H]1C(O)(c1ccccc1)C(c1ccccc1)C2
InChIKey: XDCPCJCLZKXXMD-ADEKHHIBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibitory activity against Serotonin transporter using 0.2 nM [3H]paroxetine as radioligand
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 293.41, ALogP 3.52, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): C[C@@H](CS)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: XYVFGQVIZOKXTN-KWQFWETISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 265.33, ALogP 1.59, HBA 3, HBD 2, PSA 57.61, QED 0.82
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-VHSZZVNMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
InChIKey: WGIDFDFAOQVAHY-TVZXLZGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1
Measurement: IC50 = 9.22 nM (pChEMBL 8.039999961853027)
Descriptors: MW 419.61, ALogP 4.84, HBA 3, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=S)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZRSCTRATMGUJCI-VHSZZVNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.71, ALogP 5.38, HBA 4, HBD 0, PSA 18.95, QED 0.36
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: AXKYVPUYHSJRKK-STSQHVNTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 4.06, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)OC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PLYWNLJKNBHVGP-IMWIBFENSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 408.54, ALogP 4.15, HBA 5, HBD 0, PSA 42.01, QED 0.51
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(-c3ccccn3)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ZDXWLVFBWXZKLT-WENCSYSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radioligand in rat brain membranes
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 427.59, ALogP 5.43, HBA 4, HBD 0, PSA 28.6, QED 0.47
Compound (SMILES): COC(=O)[C@H]1C(c2ccccc2)C[C@H]2CCC1N2C/C=C/I
InChIKey: CZPZQMXAJDWBFP-WUAGFBKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 411.28, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): C#CCN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2C(=O)OC
InChIKey: JNVOFPVDNOCHFN-VXLLPVPCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 409.27, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCc1ccc(C2C[C@H]3CCC([C@H]2C(=O)OC)N3C/C=C/I)cc1
InChIKey: LRZIIDDMLMCOJY-FFAMEXPXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 453.36, ALogP 4.7, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2C/C=C/I
InChIKey: FOGCUXYHCCUINS-PBYXQSIWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 537.18, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(I)cc2)C[C@H]2CCC1N2Cc1ccccc1C
InChIKey: OZEKSHNBMDIPKA-XBCQCDMNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 475.37, ALogP 4.91, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=C(Br)CN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2C(=O)OC
InChIKey: DLPVJOABBWHGLU-VXLLPVPCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.18, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C/C=C/CN1C2CC[C@@H]1CC(c1ccc(I)cc1)[C@@H]2C(=O)OC
InChIKey: WIPQYHNDILMGTM-LRCAITRWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 425.31, ALogP 3.98, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): COC(=O)[C@H]1C(c2ccc(C(C)C)cc2)C[C@H]2CCC1N2C/C=C/I
InChIKey: IFHWCFRFKGCQMZ-JWUMYIAMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain membranes
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 453.36, ALogP 4.87, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncccc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: LHWWGOZQUDVOEX-PSOYPTMXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 350.42, ALogP 2.01, HBA 5, HBD 1, PSA 54.82, QED 0.85
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: GHRXFFIPNFMWLA-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 460.96, ALogP 4.33, HBA 5, HBD 1, PSA 54.82, QED 0.62
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: SEZIWIPCUUCNMT-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO at 1.4 to 3.0 nM in rat brain membrane
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.52, ALogP 3.68, HBA 5, HBD 1, PSA 54.82, QED 0.68
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@H]3[C@H]1C5
InChIKey: QLUHBBPMGPGYMW-RXJAJXMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.39, ALogP 5.02, HBA 4, HBD 1, PSA 45.59, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@H]3[C@H]1C5
InChIKey: GRNLHIJZMLLROK-RXJAJXMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 396.49, ALogP 4.26, HBA 4, HBD 1, PSA 45.59, QED 0.67
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: VFSKBAPCGVOKRI-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 491.39, ALogP 4.14, HBA 5, HBD 2, PSA 65.82, QED 0.54
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: MVNIBXTXVYCLEI-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.49, ALogP 3.37, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@@]3(O)[C@H]1C5
InChIKey: BMECSLWZPCVUJH-QRKUABHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.39, ALogP 1.71, HBA 5, HBD 2, PSA 65.82, QED 0.77
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: GIOSDNMGKPCMPH-CSZVXOJQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.97, ALogP 4.58, HBA 5, HBD 2, PSA 65.82, QED 0.55
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)cc2C[C@H]3[C@H]1C5
InChIKey: UYVJZQXUZSFCBU-OVNNNXKZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)[C@H]1C5
InChIKey: YMQBQNZSHDBDTL-IFKAHUTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor by radioligand binding assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.93, ALogP 4.03, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4Cl)cc2C[C@H]3[C@H]1C5
InChIKey: YVSJJZSJQLXGBW-YCULYRLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 465.38, ALogP 5.57, HBA 4, HBD 1, PSA 45.59, QED 0.51
Compound (SMILES): COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Br)cc5)cc4C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: RLITVHVDMDWVTR-NVSKSXHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 505.41, ALogP 4.44, HBA 5, HBD 1, PSA 54.82, QED 0.56
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@H]3[C@H]1C5
InChIKey: AYGOLJCOJMGZAR-ILWKUFEGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 320.39, ALogP 2.59, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@H]3[C@H]1C5
InChIKey: PFCJBVJVJPUGBT-RXJAJXMTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity at Opioid receptor mu 1 by displacement of [3H]DAMGO in rat brain membrane
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 430.94, ALogP 4.91, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PAESXPKWFLPKAY-LJYZBVLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): CC(C)=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YAIPVGIZVNJFSG-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.53, ALogP 4.13, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): C=C(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: AQESDYHCPQZRRJ-LJYZBVLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 400.48, ALogP 3.7, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CC(C)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: HWYXZCQCAXCQOR-LJYZBVLISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.58
Compound (SMILES): CCCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: IWSGNBBJILPDPI-CSZVXOJQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 444.58, ALogP 4.74, HBA 4, HBD 3, PSA 68.72, QED 0.5
Compound (SMILES): CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: GTZZJXACLAMRNF-IFKAHUTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 416.52, ALogP 3.96, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: YZUKMCNAQHMHIQ-NVSKSXHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.55, ALogP 4.35, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): C/C=C/CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: PUQMBDFIIVFHRS-RNKIXQAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DADLE at delta-opioid receptor
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56