3D structures mapped by conservation among orthologs

[ Domain: "8-bladed" // DPPIV_N ]

 PyMOL session

[ Domain: "alpha/beta-Hydrolases" // Hydrolase_4 ]

 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
CHEMBL4113723		IC50	=	0.05	nM	481.56	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3cc(F)ccc3s1)c(=O)n2C	Homo sapiens	CHEMBL3887953	single protein format
CHEMBL5269668		IC50	=	0.09	nM	536.6	CC#CCN1C(N2CCC[C@@H](N)C2)=NC2C1C(=O)N(Cc1cccnc1C#N)C(=O)N2Cc1cccnc1C#N	Homo sapiens	CHEMBL5244616	single protein format
CHEMBL186877		IC50	=	0.1	nM	461.39	COc1cc(OC)cc(-c2nc(-c3ccc(Cl)cc3Cl)c(CN(C)C)c(N(C)C)n2)c1	Homo sapiens	CHEMBL827095	single protein format
CHEMBL4111229		IC50	=	0.1	nM	463.57	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3s1)c(=O)n2C	Homo sapiens	CHEMBL3887953	single protein format
CHEMBL4448186		IC50	=	0.1	nM	484.94	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)O)c(=O)n2C	Homo sapiens	CHEMBL4368093	cell-based format
CHEMBL34062		IC50	=	0.1	nM	405.29	COc1cc(OC)cc(-c2nc(N)c(CN)c(-c3ccc(Cl)cc3Cl)n2)c1	Homo sapiens	CHEMBL1912790	single protein format
CHEMBL3806052		IC50	=	0.12	nM	372.38	N[C@H]1C[C@@H](N2Cc3nn4nccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F	Homo sapiens	CHEMBL3807661	single protein format
CHEMBL456420		IC50	=	0.13	nM	334.38	N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1C#N	Homo sapiens	CHEMBL1022259	single protein format
CHEMBL370046		IC50	=	0.13	nM	334.38	N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1C#N	Homo sapiens	CHEMBL876981	single protein format
CHEMBL5220657		IC50	=	0.13	nM	269.34	C=COC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN	Homo sapiens	CHEMBL5217459	single protein format
CHEMBL194717		IC50	=	0.13	nM	343.82	N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1Cl	Homo sapiens	CHEMBL876981	single protein format
CHEMBL5220613		IC50	=	0.14	nM	541.64	CCOC(=O)/C=C/OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	Homo sapiens	CHEMBL5217459	single protein format
CHEMBL3805966		IC50	=	0.14	nM	401.44	Cc1cc2ncc3c(n2n1)CN([C@H]1CC[C@H](c2cc(F)c(F)cc2F)[C@@H](N)C1)C3	Homo sapiens	CHEMBL3807661	single protein format
CHEMBL445437		IC50	=	0.15	nM	343.82	N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1Cl	Homo sapiens	CHEMBL1022259	single protein format
CHEMBL5220594		IC50	=	0.16	nM	469.58	C=COC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	Homo sapiens	CHEMBL5217459	single protein format
CHEMBL3644459		IC50	=	0.17	nM	379.44	NC(=O)c1[nH]nc2c1CN([C@H]1CSC(c3cc(F)ccc3F)[C@@H](N)C1)C2	Homo sapiens	CHEMBL3705729	assay format
CHEMBL1203953		IC50	=	0.18	nM	551.89	Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F	Homo sapiens	CHEMBL944056	single protein format
CHEMBL4465482		IC50	=	0.18	nM	484.94	CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Cl)ccc1C(=O)O)c(=O)n2C	Homo sapiens	CHEMBL4368093	cell-based format
CHEMBL370540		IC50	=	0.18	nM	329.36	N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1	Homo sapiens	CHEMBL876981	single protein format
CHEMBL371143		IC50	=	0.19	nM	309.37	N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1	Homo sapiens	CHEMBL876981	single protein format