BDBM50269186 CHEMBL4089185

SMILES: CC[C@@H]1CCC[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O

InChI Key: InChIKey=DHQBMGRBCCQVRL-NDFTWLSWSA-N

Data: 2 KI

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50269186   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Coagulation factor XI (Homo sapiens (Human))	BDBM50269186 (CHEMBL4089185) Show SMILES CC[C@@H]1CCC[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O |r| Show InChI InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry				J Med Chem 63: 784-803 (2020) Article DOI: 10.1021/acs.jmedchem.9b01768
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50269186 (CHEMBL4089185) Show SMILES CC[C@@H]1CCC[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O |r| Show InChI InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Company Curated by ChEMBL					Assay Description Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis				Bioorg Med Chem Lett 27: 3833-3839 (2017) Article DOI: 10.1016/j.bmcl.2017.06.058 BindingDB Entry DOI: 10.7270/Q2GT5QPS
					More data for this Ligand-Target Pair				3D Structure (crystal)