BDBM50448582 CHEMBL3127370

SMILES: CC1(CC(Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1

InChI Key: InChIKey=DPAVVGLNAXECAW-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50448582   

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))	BDBM50448582 (CHEMBL3127370) Show SMILES CC1(CC(Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.390	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 Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis				J Med Chem 57: 955-69 (2014) Article DOI: 10.1021/jm401670x BindingDB Entry DOI: 10.7270/Q2G44RTQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor XI (Homo sapiens (Human))	BDBM50448582 (CHEMBL3127370) Show SMILES CC1(CC(Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	335	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 Binding affinity to human factor 11a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis				J Med Chem 57: 955-69 (2014) Article DOI: 10.1021/jm401670x BindingDB Entry DOI: 10.7270/Q2G44RTQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM50448582 (CHEMBL3127370) Show SMILES CC1(CC(Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	2.33E+3	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 Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis				J Med Chem 57: 955-69 (2014) Article DOI: 10.1021/jm401670x BindingDB Entry DOI: 10.7270/Q2G44RTQ
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50448582 (CHEMBL3127370) Show SMILES CC1(CC(Nc2ccc(cc12)C(N)=N)c1cccc(c1)-c1ccc(cc1C(O)=O)C(N)=O)c1ccccc1 Show InChI InChI=1S/C31H28N4O3/c1-31(22-8-3-2-4-9-22)17-27(35-26-13-11-20(28(32)33)16-25(26)31)19-7-5-6-18(14-19)23-12-10-21(29(34)36)15-24(23)30(37)38/h2-16,27,35H,17H2,1H3,(H3,32,33)(H2,34,36)(H,37,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	>1.50E+4	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 Binding affinity to human factor 10a assessed as release of p-nitroaniline after 10 to 120 mins by spectrophotometric analysis				J Med Chem 57: 955-69 (2014) Article DOI: 10.1021/jm401670x BindingDB Entry DOI: 10.7270/Q2G44RTQ
					More data for this Ligand-Target Pair