dwb2023/gtopdb-target-family-interaction-detail huggingface dataset:
Target family: Volume regulated chloride channels (VRAC) (type: other_ic)
Target: VRAC

Ligand: diBA-(5)-C4 (Synthetic organic)
Interaction type: Channel blocker
Action: None
Median affinity:  -

Ligand: 1,9-dideoxyforskolin (Natural product)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: 9-anthroic acid (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: arachidonic acid (Metabolite)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: carbenoxolone (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: clomiphene (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: yes
Approval source: FDA (1967)
Median affinity:  -

Ligand: DCPIB (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: tamoxifen (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: yes
Approval source: FDA (1977)
Median affinity:  -

Ligand: quinine (Natural product)
Interaction type: Channel blocker
Action: None
Ligand approved: yes
Approval source: FDA (2005, as quinine sulfate, previous history unspecified)
Median affinity:  -

Ligand: quinidine (Natural product)
Interaction type: Channel blocker
Action: None
Ligand approved: yes
Approval source: FDA (1950)
Median affinity:  -

Ligand: NS3728 (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: NPPB (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: nordihydroguiaretic acid (Natural product)
Interaction type: Channel blocker
Action: None
Ligand approved: yes
Approval source: FDA (1992)
Median affinity:  -

Ligand: nafoxidine (Synthetic organic)
Interaction type: Channel blocker
Action: None
Median affinity:  -

Ligand: mibefradil (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: yes
Approval source: FDA (1997)
Median affinity:  -

Ligand: Mg2+ (Inorganic)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Primary target: no
Median affinity:  -

Ligand: mefloquine (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: yes
Approval source: FDA (1989), UK (1989)
Median affinity:  -

Ligand: IAA-94 (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: GTPγS (Synthetic organic)
Interaction type: Activator
Action: None
Median affinity:  -

Ligand: gossypol (Natural product)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -

Ligand: DIDS (Synthetic organic)
Interaction type: Channel blocker
Action: None
Ligand approved: no
Median affinity:  -
Target family: V-type ATPase (type: transporter)
Target: V-type ATPase V<sub>1</sub> motor B2 subunit

Ligand: enoxacin (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: yes
Approval source: FDA (1991)
Primary target: no
Median affinity: 5 pIC50
Reference (Journal): Identification of enoxacin as an inhibitor of osteoclast formation and bone resorption by structure-based virtual screening.
Published in: J Med Chem
Target family: WD repeat-containing proteins (type: other_protein)
Target: WD repeat domain 5

Ligand: compound 22 [PMID: 38085679] (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity: 10.699999809265137 pKi
Reference (Journal): Structure-Based Discovery of Potent, Orally Bioavailable Benzoxazepinone-Based WD Repeat Domain 5 Inhibitors.
Published in: J Med Chem

Ligand: compound 41 [PMID: 35436124] (Synthetic organic)
Interaction type: Inhibitor
Action: Binding
Ligand approved: no
Primary target: no
Median affinity: 10.699999809265137 pKi
Reference (Journal): Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.
Published in: J Med Chem

Ligand: MS132 (Synthetic organic)
Interaction type: None
Action: Binding
Ligand approved: no
Primary target: no
Median affinity: 6.909999847412109 pKd
Reference (Journal): Discovery of Potent and Selective WDR5 Proteolysis Targeting Chimeras as Potential Therapeutics for Pancreatic Cancer.
Published in: J Med Chem

Ligand: MS40 (Synthetic organic)
Interaction type: Inhibitor
Action: Binding
Ligand approved: no
Primary target: no
Median affinity: 6.900000095367432 pKd
Reference (Journal): Discovery of a dual WDR5 and Ikaros PROTAC degrader as an anti-cancer therapeutic.
Published in: Oncogene

Ligand: OICR-9429 (Synthetic organic)
Interaction type: Inhibitor
Action: Binding
Ligand approved: no
Primary target: yes
Median affinity: 7.619999885559082 pKd
Reference (Webpage): OICR-9429 - a chemical probe for WDR5.

Ligand: OICR-9429 (Synthetic organic)
Interaction type: Inhibitor
Action: Binding
Ligand approved: no
Primary target: yes
Median affinity: 7.619999885559082 pKd
Reference (Journal): Erratum: Pharmacological targeting of the Wdr5-MLL interaction in C/EBPα N-terminal leukemia.
Published in: Nat Chem Biol
Target family: WEE family (type: enzyme)
Target: WEE1 G2 checkpoint kinase

Ligand: adavosertib (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: yes
Median affinity: 8.289999961853027 pIC50
Reference (Webpage): AZD1775.
Target family: WEE family (type: enzyme)
Target: protein kinase, membrane associated tyrosine/threonine 1

Ligand: PD166285 (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity:  pIC50
Reference (Journal): Radiosensitization of p53 mutant cells by PD0166285, a novel G(2) checkpoint abrogator.
Published in: Cancer Res

Ligand: PD166285 (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity:  pIC50
Reference (Journal): In vitro and in silico studies on substrate recognition and acceptance of human PKMYT1, a Cdk1 inhibitory kinase.
Published in: Bioorg Med Chem Lett
Target family: WEE family (type: enzyme)
Target: WEE1 G2 checkpoint kinase

Ligand: azenosertib (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity: 8.40999984741211 pIC50
Reference (Journal): Discovery of ZN-c3, a Highly Potent and Selective Wee1 Inhibitor Undergoing Evaluation in Clinical Trials for the Treatment of Cancer.
Published in: J Med Chem

Ligand: PD166285 (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity: 7.619999885559082 pIC50
Reference (Journal): Radiosensitization of p53 mutant cells by PD0166285, a novel G(2) checkpoint abrogator.
Published in: Cancer Res
Target family: WEE family (type: enzyme)
Target: protein kinase, membrane associated tyrosine/threonine 1

Ligand: (S)-RP-6306 (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity: 8.699999809265137 pIC50
Reference (Journal): Discovery of an Orally Bioavailable and Selective PKMYT1 Inhibitor, RP-6306.
Published in: J Med Chem
Target family: Wnk family (type: enzyme)
Target: WNK lysine deficient protein kinase 1

Ligand: PP1 (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity: 4.900000095367432 pKi
Reference (Journal): Kinetic mechanism and inhibitor characterization of WNK1 kinase.
Published in: Biochemistry
Target family: Wnk family (type: enzyme)
Target: WNK lysine deficient protein kinase 2

Ligand: compound 25 [PMID: 17935989] (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity: 5.820000171661377 pKi
Reference (Journal): Macrocyclic ureas as potent and selective Chk1 inhibitors: an improved synthesis, kinome profiling, structure-activity relationships, and preliminary pharmacokinetics.
Published in: Bioorg Med Chem Lett
Target family: Wnk family (type: enzyme)
Target: WNK lysine deficient protein kinase 3

Ligand: compound 2c [PMID: 24900538] (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity: 7 pIC50
Reference (Journal): Discovery of Disubstituted Imidazo[4,5-b]pyridines and Purines as Potent TrkA Inhibitors.
Published in: ACS Med Chem Lett
Target family: YANK family (type: enzyme)
Target: serine/threonine kinase 32B

Ligand: compound 74 [PMID: 24793884] (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: no
Primary target: no
Median affinity:  -
Reference (Journal): Synthesis and structure-activity relationship of trisubstituted thiazoles as Cdc7 kinase inhibitors.
Published in: Eur J Med Chem
Target family: YSK subfamily (type: enzyme)
Target: serine/threonine kinase 24

Ligand: bosutinib (Synthetic organic)
Interaction type: Inhibitor
Action: Inhibition
Ligand approved: yes
Approval source: FDA (2012), EMA (2013)
Primary target: no
Median affinity: 8.40999984741211 pIC50
Reference (Journal): Global target profile of the kinase inhibitor bosutinib in primary chronic myeloid leukemia cells.
Published in: Leukemia
Target family: ZAC (type: lgic)
Target: ZAC

Ligand: Zn2+ (Inorganic)
Interaction type: Agonist
Action: Agonist
Ligand approved: no
Primary target: no
Median affinity:  pEC50
Reference (Journal): Copper and protons directly activate the zinc-activated channel.
Published in: Biochem Pharmacol

Ligand: Zn2+ (Inorganic)
Interaction type: Agonist
Action: Agonist
Ligand approved: no
Primary target: no
Median affinity:  pEC50
Reference (Journal): A novel class of ligand-gated ion channel is activated by Zn2+.
Published in: J Biol Chem

Ligand: tubocurarine (Natural product)
Interaction type: Antagonist
Action: Antagonist
Ligand approved: yes
Approval source: FDA (1945)
Primary target: no
Median affinity: 5.199999809265137 pIC50
Reference (Journal): A novel class of ligand-gated ion channel is activated by Zn2+.
Published in: J Biol Chem

Ligand: TTFB (Synthetic organic)
Interaction type: Allosteric modulator
Action: Antagonist
Ligand approved: no
Primary target: no
Median affinity: 5.5 pIC50
Reference (Journal): Discovery and functional characterization of N-(thiazol-2-yl)-benzamide analogs as the first class of selective antagonists of the Zinc-Activated Channel (ZAC).
Published in: Biochem Pharmacol

Ligand: H+ (Inorganic)
Interaction type: Agonist
Action: Agonist
Ligand approved: no
Primary target: no
Median affinity: 5.599999904632568 pEC50
Reference (Journal): Copper and protons directly activate the zinc-activated channel.
Published in: Biochem Pharmacol

Ligand: Cu2+ (Inorganic)
Interaction type: Agonist
Action: Agonist
Ligand approved: no
Primary target: no
Median affinity: 5.400000095367432 pEC50
Reference (Journal): Copper and protons directly activate the zinc-activated channel.
Published in: Biochem Pharmacol

Ligand: Ca2+ (Inorganic)
Interaction type: Antagonist
Action: Antagonist
Ligand approved: no
Primary target: no
Median affinity: 2.0299999713897705 pIC50
Reference (Journal): Copper and protons directly activate the zinc-activated channel.
Published in: Biochem Pharmacol