3D structures mapped by conservation among orthologs

[ Domain: "NAD(P)-binding Rossmann-fold domains" // adh_short_C2 ]

 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
CHEMBL5289716		IC50	=	0.02	nM	463.58	CN(CC1(C(=O)NC23CC4CC(C2)CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccccc1F	Homo sapiens	CHEMBL5245471	microsome format
CHEMBL3897844		IC50	=	0.02	nM	463.58	CN(CC1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1ccccc1F	Homo sapiens	CHEMBL3889141	assay format
CHEMBL1096451		IC50	=	0.03	nM	360.54	O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1(O)CCCCC1	Homo sapiens	CHEMBL1105684	cell-based format
CHEMBL1098145		IC50	=	0.03	nM	363.5	N#Cc1ccc(CN2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1	Homo sapiens	CHEMBL1105684	cell-based format
CHEMBL1098131		IC50	=	0.03	nM	316.49	O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCC1	Homo sapiens	CHEMBL1105684	cell-based format
CHEMBL1098130		IC50	=	0.03	nM	304.48	CC(C)CN1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3	Homo sapiens	CHEMBL1105684	cell-based format
CHEMBL1096870		IC50	=	0.03	nM	330.52	O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCCN1CC1CCCC1	Homo sapiens	CHEMBL1105684	cell-based format
CHEMBL3663670		IC50	=	0.1	nM	563.94	CC1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2	Homo sapiens	CHEMBL3705891	assay format
CHEMBL2152223		IC50	=	0.1	nM	467.03	Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@]1(C)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2	Homo sapiens	CHEMBL2155280	single protein format
CHEMBL3609877		IC50	=	0.1	nM	471.98	CC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2	Homo sapiens	CHEMBL3611791	single protein format
CHEMBL1081251		IC50	=	0.11	nM	308.45	CN1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc(C(C)(C)C)cc1	Homo sapiens	CHEMBL1101380	cell-based format
CHEMBL3961200		IC50	=	0.12	nM	466.0	CN(C1(C(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)CC1)S(=O)(=O)c1cccc(Cl)c1	Homo sapiens	CHEMBL3889141	assay format
CHEMBL3663666		IC50	=	0.2	nM	549.91	NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2	Homo sapiens	CHEMBL3705891	assay format
CHEMBL3608403		IC50	=	0.2	nM	488.44	CC(C)(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2	Homo sapiens	CHEMBL3611791	single protein format
CHEMBL497748		IC50	=	0.28	nM	358.27	Cn1c(-c2ccccc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1	Homo sapiens	CHEMBL995584	single protein format
CHEMBL3895758		IC50	=	0.3	nM	483.99	NC(=O)C12CC3CC(C1)C(NC(=O)C1(CNS(=O)(=O)c4cccc(Cl)c4F)CC1)C(C3)C2	Homo sapiens	CHEMBL3889141	assay format
CHEMBL3681931		IC50	=	0.3	nM	410.52	CC1(CO)Cc2nnc(C3(c4ccc(-c5cccnc5)c(F)c4)CC3)n2CCS1	Homo sapiens	CHEMBL3705605	assay format
CHEMBL3608400		IC50	=	0.3	nM	488.44	CC(C)(NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2	Homo sapiens	CHEMBL3611791	single protein format
CHEMBL4073961		IC50	=	0.3	nM	341.47	O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CCCC1	Homo sapiens	CHEMBL4016335	assay format
CHEMBL3664636		IC50	=	0.31	nM	446.55	C[C@@H](c1ccc(-c2cc[nH]c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O	Homo sapiens	CHEMBL3705121	assay format