BDBM50240469 CHEMBL4096341

SMILES: [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12

InChI Key: InChIKey=PQCRELQHENQSGP-RQUSPXKASA-N

Data: 9 IC50

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 9 hits for monomerid = 50240469   

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
1,3-beta-glucan synthase component GLS2 (Saccharomyces cerevisiae)	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of human ERG by Whole-cell voltage clamp electrophysiology method				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Homo sapiens (Human))	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in liver microsomes (unknown origin) assessed as formation of acetaminophen from phenacetin in presence of NADPH by LC-MS/MS ana...				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in liver microsomes (unknown origin) assessed as formation of 4-hydroxydiclofenac from diclofenac in presence of NADPH by LC-MS/...				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in liver microsomes (unknown origin) assessed as formation of 1-hydroxybufuralol from bufuralol in presence of NADPH by LC-MS/MS...				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in liver microsomes (unknown origin) assessed as formation of 4-hydroxymephenytoin from S-mephenytoin in presence of NADPH by L...				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair
Coagulation factor IX (Homo sapiens (Human))	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair
Coagulation factor IX (Rattus norvegicus)	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of rat coagulation factor 9a				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of human coagulation factor 10a				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50240469 (CHEMBL4096341) Show SMILES [H][C@@]12CC[C@]([H])([C@H]1NC(=O)c1ccc(cc1Cl)-n1cnc(C)n1)N(C2)c1ncc(Cl)c2cnoc12 |r,TLB:7:6:23.24:2.3,THB:25:23:6:2.3| Show InChI InChI=1S/C22H19Cl2N7O2/c1-11-26-10-31(29-11)13-3-4-14(16(23)6-13)22(32)28-19-12-2-5-18(19)30(9-12)21-20-15(7-27-33-20)17(24)8-25-21/h3-4,6-8,10,12,18-19H,2,5,9H2,1H3,(H,28,32)/t12-,18+,19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Mochida Pharmaceutical Co. Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in liver microsomes (unknown origin) assessed as formation of 1-hydroxymidazolam from midazolam in presence of NADPH by LC-MS/MS...				Bioorg Med Chem Lett 27: 2622-2628 (2017) Article DOI: 10.1016/j.bmcl.2017.03.002 BindingDB Entry DOI: 10.7270/Q28054RH
					More data for this Ligand-Target Pair