BDBM50063593 CHEMBL3398621

SMILES: C[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1

InChI Key: InChIKey=LHSSWNXODUDFSO-STAUWLAWSA-N

Data: 2 KI

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 = 50063593   

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))	BDBM50063593 (CHEMBL3398621) Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:10.11,1.0,wD:4.7,(-14.25,4.3,;-13.03,4.17,;-12.12,5.42,;-10.59,5.25,;-9.96,3.85,;-10.87,2.6,;-12.4,2.76,;-8.43,3.69,;-7.93,2.56,;-7.52,4.94,;-5.99,4.78,;-5.09,6.02,;-3.55,5.86,;-2.93,4.46,;-1.4,4.29,;-.49,5.54,;-1.12,6.95,;-2.65,7.11,;-5.37,3.37,;-3.86,3.05,;-3.71,1.53,;-5.1,.89,;-5.35,-.31,;-6.13,2.04,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)| Show InChI InChI=1S/C26H27ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-6,11-12,14-15,17,21H,7-10,13,28H2,1H3,(H,29,34)/b22-18-/t15-,17-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	68	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 at 25 degC				Bioorg Med Chem Lett 25: 1635-42 (2015) Article DOI: 10.1016/j.bmcl.2015.01.028 BindingDB Entry DOI: 10.7270/Q2319XJN
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50063593 (CHEMBL3398621) Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:10.11,1.0,wD:4.7,(-14.25,4.3,;-13.03,4.17,;-12.12,5.42,;-10.59,5.25,;-9.96,3.85,;-10.87,2.6,;-12.4,2.76,;-8.43,3.69,;-7.93,2.56,;-7.52,4.94,;-5.99,4.78,;-5.09,6.02,;-3.55,5.86,;-2.93,4.46,;-1.4,4.29,;-.49,5.54,;-1.12,6.95,;-2.65,7.11,;-5.37,3.37,;-3.86,3.05,;-3.71,1.53,;-5.1,.89,;-5.35,-.31,;-6.13,2.04,;-2.38,.77,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.15,-2.41,;2.66,.02,;1.76,1.24,;.3,.77,;-1.03,1.55,)| Show InChI InChI=1S/C26H27ClN6O/c1-15-7-9-17(10-8-15)26(34)29-21(13-16-5-3-2-4-6-16)25-30-22(23(27)31-25)18-11-12-19-20(14-18)32-33-24(19)28/h2-6,11-12,14-15,17,21H,7-10,13,28H2,1H3,(H,29,34)/b22-18-/t15-,17-,21-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>6.00E+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 Inhibition of human trypsin at 25 degC				Bioorg Med Chem Lett 25: 1635-42 (2015) Article DOI: 10.1016/j.bmcl.2015.01.028 BindingDB Entry DOI: 10.7270/Q2319XJN
					More data for this Ligand-Target Pair