BDBM50349268 CHEMBL1807231::CHEMBL1813109

SMILES: Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1

InChI Key: InChIKey=JBGMTTZYMPCMDO-UXHICEINSA-N

Data: 5 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 5 hits for monomerid = 50349268   

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))	BDBM50349268 (CHEMBL1807231 | CHEMBL1813109) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/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	18	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))	BDBM50349268 (CHEMBL1807231 | CHEMBL1813109) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/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	15	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
Smoothened homolog (Homo sapiens (Human))	BDBM50349268 (CHEMBL1807231 | CHEMBL1813109) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/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	16	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 co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway				Bioorg Med Chem Lett 21: 4422-8 (2011) Article DOI: 10.1016/j.bmcl.2011.06.024 BindingDB Entry DOI: 10.7270/Q2639Q3Z
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349268 (CHEMBL1807231 | CHEMBL1813109) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/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 [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography				Bioorg Med Chem Lett 21: 4422-8 (2011) Article DOI: 10.1016/j.bmcl.2011.06.024 BindingDB Entry DOI: 10.7270/Q2639Q3Z
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349268 (CHEMBL1807231 | CHEMBL1813109) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/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	18	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