3D structures mapped by conservation among orthologs

[ Domain: "Bcl-2 inhibitors of programmed cell death" // Bcl-2 ]

 PyMOL session

[ Alpha Fold Model ] (go)

Known binders annotated in ChEMBL

 IC50 CSV    Ki CSV

Only the first 20 rows are shown.

molecule_chembl_id	structure	assay_type	relation	value	unit	mol_wt	smiles	organism	assay_chembl_id	bao_label
CHEMBL4542646		IC50	=	0.6	nM	595.14	CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O	Homo sapiens	CHEMBL4356586	single protein format
CHEMBL4465718		IC50	=	0.7	nM	587.18	C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O	Homo sapiens	CHEMBL5096341	assay format
CHEMBL5200558		IC50	=	1.1	nM	439.56	Cc1ccccc1-c1cccc2c(CCCOc3cccc4c3CCCC4)c(C(=O)O)[nH]c12	Homo sapiens	CHEMBL5096357	assay format
CHEMBL4561691		IC50	=	1.7	nM	539.07	CN1C/C=C/CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O	Homo sapiens	CHEMBL4356586	single protein format
CHEMBL5197559		IC50	=	2.0	nM	571.14	O=C1NS(=O)(=O)CC/C=C/C[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32	Homo sapiens	CHEMBL5096341	assay format
CHEMBL1672082		IC50	=	5.0	nM	353.41	N#CC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13	Homo sapiens	CHEMBL1677786	single protein format
CHEMBL4452403		IC50	=	5.0	nM	581.11	CN1C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O	Homo sapiens	CHEMBL4356586	single protein format
CHEMBL4162415		IC50	=	5.96	nM	594.76	CCc1nn(C)c(CC)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12	Homo sapiens	CHEMBL4147743	assay format
CHEMBL5268165		IC50	=	10.0	nM	487.07	O=C1NSCCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32	Homo sapiens	CHEMBL5242714	single protein format
CHEMBL5193416		IC50	=	10.0	nM	519.06	O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32	Homo sapiens	CHEMBL5096340	assay format
CHEMBL4544042		IC50	=	10.0	nM	441.95	O=C(O)C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2	Homo sapiens	CHEMBL4356586	single protein format
CHEMBL4444429		IC50	=	10.0	nM	533.09	O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32	Homo sapiens	CHEMBL4378467	single protein format
CHEMBL2312470		IC50	=	10.0	nM	461.59	Nc1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(NCCCc4ccccc4)=C23)cc1	Homo sapiens	CHEMBL2318342	single protein format
CHEMBL4460664		IC50	=	11.0	nM	597.15	CN1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@](O)(C(=O)O)CC1=O	Homo sapiens	CHEMBL4356586	single protein format
CHEMBL2312483		IC50	=	15.0	nM	439.58	O=C1N=C2C(=C1NCCCc1ccccc1)c1ccc(N3CCSCC3)c3cccc2c13	Homo sapiens	CHEMBL2318342	single protein format
CHEMBL4522764		IC50	=	15.0	nM	489.04	CS(=O)(=O)NC(=O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2	Homo sapiens	CHEMBL4356586	single protein format
CHEMBL4515030		IC50	=	27.0	nM	411.93	O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2	Homo sapiens	CHEMBL4356586	single protein format
CHEMBL3126311		IC50	=	30.0	nM	527.6	Cc1ccc(-c2ccc(C(=O)O)c(NS(=O)(=O)c3ccc(OCCn4cccn4)cc3)c2)c2ccccc12	Homo sapiens	CHEMBL3131368	assay format
CHEMBL2312469		IC50	=	30.0	nM	427.57	CCCCCCNC1=C2C(=NC1=O)c1cccc3c(Sc4ccc(N)cc4)ccc2c13	Homo sapiens	CHEMBL2318342	single protein format
CHEMBL595134		IC50	=	35.0	nM	331.4	N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13	Homo sapiens	CHEMBL1677786	single protein format