BDBM50350342 CHEMBL1813114

SMILES: C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1

InChI Key: InChIKey=SWQLTIWVDZKVMH-SWYRRKHMSA-N

Data: 6 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 6 hits for monomerid = 50350342   

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
Smoothened homolog (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of CYP2D6				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of CYP2C9				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/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	>4.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of CYP3A4				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair