lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: UIGDDCAQZOXMBA-MOXAOAMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 2369.73
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](c2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: ZMOGRMJYBOQLME-BFFXZWFKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 2449.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: AROBFGUNWBPKEJ-FFKIKCNKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 2453.85
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: AZCVRBCEQQVWQQ-JAQBBGMASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 2421.77
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CNC3=O)NC1=O
InChIKey: DGNBLCQPYDAXLQ-HUAWVREKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 2262.58
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CNC3=O)NC1=O
InChIKey: YEORAZQBVATDGO-UEYXOOJCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 2392.74
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CNC3=O)NC(=O)CCNC1=O
InChIKey: RPVVHNCLCRSNSR-ASBPRYIGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2333.66
Compound (SMILES): C=C(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIKey: NGBRPGLXCQJIPU-MISYRCLQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (86 to 413 residues) expressed in Escherichia coli BL21 (DE3) cells using [3H]cAMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 298.43, ALogP 4.81, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): C[C@@H]1NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CNC3=O)NC1=O
InChIKey: GKGFCDJEXXCIFR-ASBPRYIGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 2333.66
Compound (SMILES): CN1CC(=O)N[C@H](CC(=O)O)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCC(=O)NCCC(=O)N[C@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C1=O)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: NOYCWZWCPZWRHY-MVXUPIRKSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 2333.66
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: PKDPUXUZNBDKPO-JKIAMTPHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 2404.73
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: VBJRKICREFQBJX-YQKQCFTLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 2425.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: RASQVWIQVTYMBU-ZSIWNUSXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 2361.71
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: AKZALRKXYSHDAR-KHUWTLNTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 2418.77
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: ZVIPLYAQYDBIQW-DIKJAKFGSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 3190 nM (pChEMBL 5.5)
Descriptors: MW 2377.66
Compound (SMILES): CN1CC(=O)N[C@H](CC(=O)O)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C1=O)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: WJKFEDKBDZZQMO-XODMOBRNSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 2494.86
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)c2cc3cc(c2)C(=O)NC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: JCSHXHBDIPSMSC-GGUDEPELSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 2446.82
Compound (SMILES): CN1CC(=O)N[C@H](CC(=O)O)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C1=O)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: FCHUVROOWNIDIE-ABCWJCBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 2503.88
Compound (SMILES): CN1CC(=O)N[C@H](CC(=O)O)C(=O)N2CCCC[C@@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H]2CNC(=O)c3cc(cc(c3)C(=O)N3CCC[C@H]3C1=O)C(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc3ccccc3c1)NC(=O)[C@H](Cc1ccccc1)NC2=O
InChIKey: IXUDFIIODURNDG-ZAENUCLVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 2462.77
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: DTURCEHSYDCPKS-WTQQXFSPSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 2449.79
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: MPBLRZUSLAFMOB-KMOOWYPLSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 2539.92
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](C)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: OFBRLUCRYAGKST-UJKPWDPCSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 2387.72
Compound (SMILES): CC(C)[C@H]1NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: ATLCCSAWIQFOPO-ZBFFGGELSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 2415.78
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: VKOAOJCHCMPGJZ-SCFYJQTQSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 2521.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)c(F)c2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: IESBHHDSJONVCO-FSPGKOHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2481.81
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: KGMSQLJPLQAPRT-QCUNGOJPSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2480.28
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: UEZIUXVEBMROIM-MGZVFEIASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 2435.8
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: GMGYLUNLOGUYCE-QCUNGOJPSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1780 nM (pChEMBL 5.75)
Descriptors: MW 2524.73
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2F)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)CNC3=O
InChIKey: BDBYBVCUYKZHMN-FERUBJJXSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 2352.65
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: ZIGCSQWCJLSABZ-AXEJHAFOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 2481.81
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccc(C#N)cc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: SKVYXNGMBXCYQD-UGKYRTCJSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 2488.83
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: RURBJCMWTFRYIA-FSPGKOHBSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2481.81
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: IALACZCGKQGFFW-VZNGCNHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 2475.88
Compound (SMILES): CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: WGFHZZDUBLPCJS-OZWBNRNHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 2475.88
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)C[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: AMUMWEWEAIEIGT-AMRXNUSZSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 2505.86
Compound (SMILES): C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc4ccccc4c2)NC(=O)[C@H]2CCCCN2C1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](CO)CCCCN)CNC3=O
InChIKey: YZUFOELZVKFFAH-SJBLRAIPSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 2541.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: FBUWNWRFZFXKBW-PYUMKXFDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 2539.92
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: DJFQLBHSILHRFS-NRDAEIMWSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 2539.92
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: HRXQNOOTOONYPH-PYUMKXFDSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 2539.92
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC1=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: FBUWNWRFZFXKBW-QBAACJNSSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 2539.92
Compound (SMILES): C[C@H](OP(=O)(O)O)[C@H]1NC(=O)CN(C)C(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C1=O
InChIKey: MMRWATZGONAUJL-QURPPFDHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli assessed as increase in fluorescence anisotropy by spectrofluorimetry
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 922.97, ALogP 0.25, HBA 11, HBD 9, PSA 299.13, QED 0.09
Compound (SMILES): CCc1c(C(=O)OCCc2ccc(NC)cc2)[nH]c2ccc(Cl)cc12
InChIKey: IHLOLFCWBODEMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.85, ALogP 4.82, HBA 3, HBD 2, PSA 54.12, QED 0.62
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCCC3CCOCC3)c2[nH]c1=O
InChIKey: ZZQLXVVXFFVKKR-QZTJIDSGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.5, ALogP 2.21, HBA 6, HBD 3, PSA 88.27, QED 0.71
Compound (SMILES): Cc1cc2c(-c3cccnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: QANQXXMEQLYMTN-FGZHOGPDSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.56, ALogP 2.88, HBA 7, HBD 3, PSA 101.16, QED 0.53
Compound (SMILES): Cc1cc2c(-c3cccnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: NIBYGZYPJMTYGM-FGZHOGPDSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 497.62, ALogP 2.28, HBA 8, HBD 3, PSA 126.07, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: YGHHOOKRRDEBKR-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 463.58, ALogP 3.19, HBA 7, HBD 3, PSA 101.16, QED 0.52
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: ZIRMKCLZUOCUSC-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 511.65, ALogP 2.59, HBA 8, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: WEWOYTOXEIDGGT-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 479.58, ALogP 2.89, HBA 8, HBD 3, PSA 110.39, QED 0.47
Compound (SMILES): COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BPOJDXQRBLABMR-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 527.65, ALogP 2.29, HBA 9, HBD 3, PSA 135.3, QED 0.42
Compound (SMILES): Cc1cc2c(-c3cncnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: RQSLDPMPQMDGDW-NHCUHLMSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 2.27, HBA 8, HBD 3, PSA 114.05, QED 0.52
Compound (SMILES): Cc1cc2ccnc(N[C@H]3CCNC[C@@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: DQJOFVKRLCBKNO-ROUUACIJSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 370.5, ALogP 2.97, HBA 5, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: DQJOFVKRLCBKNO-QZTJIDSGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.5, ALogP 2.97, HBA 5, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: NRTOKNHDXZZHCJ-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.61, ALogP 4.34, HBA 6, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): Cc1cncc(-c2cnc(N[C@H]3CCNC[C@@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: NRTOKNHDXZZHCJ-ZEQRLZLVSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 461.61, ALogP 4.34, HBA 6, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: SNHDOVDTEMKAHA-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.6, ALogP 3.62, HBA 7, HBD 4, PSA 117.95, QED 0.44
Compound (SMILES): CC(=O)N1CCC(CO[C@@H]2CNCC[C@H]2Nc2nccc3cc(C)c(=O)[nH]c23)CC1
InChIKey: NOXKCTGIFJTLBM-RTBURBONSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.52, ALogP 1.65, HBA 6, HBD 3, PSA 99.35, QED 0.69
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OC[C@H]3CC[C@H](O)CC3)c2[nH]c1=O
InChIKey: FMUZTANKSYDWRQ-VDHUWJSZSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.5, ALogP 1.94, HBA 6, HBD 4, PSA 99.27, QED 0.63
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: WQRNWMZRQPJCMQ-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 372.47, ALogP 1.82, HBA 6, HBD 3, PSA 88.27, QED 0.74
Compound (SMILES): Cc1cc2ccnc(N[C@H]3CCNC[C@@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: WQRNWMZRQPJCMQ-IRXDYDNUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 372.47, ALogP 1.82, HBA 6, HBD 3, PSA 88.27, QED 0.74
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: IMRGYBMGTASFSC-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 420.54, ALogP 1.22, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): Cc1cc2ccnc(N[C@H]3CCNC[C@@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: IMRGYBMGTASFSC-IRXDYDNUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 420.54, ALogP 1.22, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OC[C@@H]3CCS(=O)(=O)C3)c2[nH]c1=O
InChIKey: WCAXKEPOLFPQRQ-NUEKZKHPSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 406.51, ALogP 0.83, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): CO[C@@H]1CNCC[C@H]1Nc1nccc2cc(C)c(=O)[nH]c12
InChIKey: GRXCBJZACXWKQB-VXGBXAGGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.35, ALogP 1.02, HBA 5, HBD 3, PSA 79.04, QED 0.79
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OC(C)C)c2[nH]c1=O
InChIKey: NEWLOPRPVKNEGM-ZIAGYGMSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 316.41, ALogP 1.8, HBA 5, HBD 3, PSA 79.04, QED 0.8
Compound (SMILES): CCCO[C@@H]1CNCC[C@H]1Nc1nccc2cc(C)c(=O)[nH]c12
InChIKey: QFSRSGFQTFSFLD-ZIAGYGMSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.41, ALogP 1.8, HBA 5, HBD 3, PSA 79.04, QED 0.78
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC(C)C)c2[nH]c1=O
InChIKey: JKTNWFFAZWETLV-HUUCEWRRSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.43, ALogP 2.05, HBA 5, HBD 3, PSA 79.04, QED 0.78
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCC3)c2[nH]c1=O
InChIKey: LMYACVSXHDFORQ-IAGOWNOFSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.47, ALogP 2.58, HBA 5, HBD 3, PSA 79.04, QED 0.77
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCCC3)c2[nH]c1=O
InChIKey: WTFYBZRUQQBODY-RTBURBONSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.52, ALogP 3.36, HBA 5, HBD 3, PSA 79.04, QED 0.69
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of histone H4 peptide from FLAG-6His-Tev-ATAD2 (981 to 1121) (unknown origin) expressed in Escherichia coli BL21 (DE3) after 30 mins by TR-FRET analysis relative to control
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47