BDBM50136614 CHEMBL3753020

SMILES: Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nnn[nH]2)c1)-n1cnnn1

InChI Key: InChIKey=YGQQLNQKNAXOKN-SYZXBLONSA-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 = 50136614   

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))	BDBM50136614 (CHEMBL3753020) Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nnn[nH]2)c1)-n1cnnn1 |r| Show InChI InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB PubMed	1.40	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 coagulation factor 11a assessed as substrate hydrolysis to p-nitroaniline incubated for 10 to 120 mins by spectrophotometry analy...				Bioorg Med Chem Lett 26: 472-8 (2016) BindingDB Entry DOI: 10.7270/Q27H1MFM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Plasma kallikrein (Homo sapiens (Human))	BDBM50136614 (CHEMBL3753020) Show SMILES Clc1ccc(c(\C=C\C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(cc2)-c2nnn[nH]2)c1)-n1cnnn1 |r| Show InChI InChI=1S/C26H21ClN10O2/c27-20-9-12-23(37-16-28-33-36-37)19(15-20)8-13-24(38)30-22(14-17-4-2-1-3-5-17)26(39)29-21-10-6-18(7-11-21)25-31-34-35-32-25/h1-13,15-16,22H,14H2,(H,29,39)(H,30,38)(H,31,32,34,35)/b13-8+/t22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PubMed	23	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 plasma kallikrein				Bioorg Med Chem Lett 26: 472-8 (2016) BindingDB Entry DOI: 10.7270/Q27H1MFM
					More data for this Ligand-Target Pair