3D structures mapped by conservation among orthologs

[ Domain: "FMN-binding split barrel 2" // Trypsin_1 ]

 PyMOL session

[ Domain: "Spermadhesin, CUB domain" // CUB ]

 PyMOL session

[ Domain: "EGF/Laminin" // EGF_CA ]

 PyMOL session

[ Domain: "Complement control module/SCR domain" // Sushi ]

 PyMOL session

[ Domain: "Complement control module/SCR domain" // Sushi_3 ]

 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
CHEMBL5435382		IC50	=	7.0	nM	518.47	Cc1cc([C@H]2CN(c3ccc4c(N)nncc4c3)CCN2c2cccc(F)c2)no1.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL5385450	cell-based format
CHEMBL5417464		IC50	=	36.0	nM	422.44	Cc1cc([C@H]2CN(c3cc(F)c4c(N)nncc4c3)CCN2c2cccc(F)c2)no1	Homo sapiens	CHEMBL5385450	cell-based format
CHEMBL2220483		IC50	=	46.0	nM	302.38	N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1	Homo sapiens	CHEMBL4229686	assay format
CHEMBL273264		IC50	=	140.0	nM	347.38	N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1	Homo sapiens	CHEMBL655973	single protein format
CHEMBL5418327		IC50	=	170.0	nM	337.4	C[C@H]1CN(c2ccc3c(N)nncc3c2)CCN1c1cccc(F)c1	Homo sapiens	CHEMBL5385450	cell-based format
CHEMBL317917		IC50	=	300.0	nM	456.62	CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1	Homo sapiens	CHEMBL885071	single protein format
CHEMBL5407328		IC50	=	370.0	nM	323.37	Nc1nncc2cc(N3CCN(c4cccc(F)c4)CC3)ccc12	Homo sapiens	CHEMBL5385450	cell-based format
CHEMBL5410431		IC50	=	390.0	nM	453.85	Nc1nncc2cc(N3CCN(c4cccc(Cl)c4)CC3)ccc12.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL5385450	cell-based format
CHEMBL5418278		IC50	=	560.0	nM	319.41	Cc1cccc(N2CCN(c3ccc4c(N)nncc4c3)CC2)c1	Homo sapiens	CHEMBL5385450	cell-based format
CHEMBL5437582		IC50	=	580.0	nM	419.41	Nc1nncc2cc(N3CCN(c4ccccc4)CC3)ccc12.O=C(O)C(F)(F)F	Homo sapiens	CHEMBL5385450	cell-based format
CHEMBL5432292		IC50	=	820.0	nM	337.4	C[C@@H]1CN(c2ccc3c(N)nncc3c2)CCN1c1cccc(F)c1	Homo sapiens	CHEMBL5385450	cell-based format
CHEMBL4247936		IC50	=	900.0	nM	536.49	CC(C)[C@@H](NC(=O)Cc1c(Cl)cccc1Cl)C(=O)N1CC=CC1C(=O)NCc1ccc(C(=N)N)s1	Homo sapiens	CHEMBL4229690	single protein format
CHEMBL4244141		Ki	=	6.0	nM	416.55	CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(C=O)c2)c1	Homo sapiens	CHEMBL4229691	single protein format
CHEMBL205904		Ki	=	10.0	nM	557.47	CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1cc(F)ccc1F	Homo sapiens	CHEMBL865639	single protein format
CHEMBL399284		Ki	=	14.0	nM	565.76	CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCCS(C)(=O)=O)c1	Homo sapiens	CHEMBL927223	single protein format
CHEMBL401398		Ki	=	20.0	nM	417.58	CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2N)c1	Homo sapiens	CHEMBL927223	single protein format
CHEMBL377090		Ki	=	20.0	nM	590.38	CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1c(Cl)cccc1Cl	Homo sapiens	CHEMBL865639	single protein format
CHEMBL403782		Ki	=	22.0	nM	574.75	CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCCCCC(=O)O)c1	Homo sapiens	CHEMBL927223	single protein format
CHEMBL438807		Ki	=	30.0	nM	521.49	CSc1sc(C(=N)N)cc1S(=O)(=O)c1cc(Br)c2c(c1)ncn2Cc1ccccc1	Homo sapiens	CHEMBL865639	single protein format
CHEMBL413993		Ki	=	30.0	nM	402.57	CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2ccccc2C)c1	Homo sapiens	CHEMBL927223	single protein format