BDBM50505764 CHEMBL4461447

SMILES: CS(=O)(=O)c1cc(cc(c1)-c1ccccn1)-c1nnc(o1)-c1ccc(cc1)C(=O)N[C@@H](Cn1ccnc1)c1ccc(cc1Cl)-c1ccc(F)cc1

InChI Key: InChIKey=WUNQUSCODBDDBU-DHUJRADRSA-N

Data: 2 IC50  1 Kd

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 3 hits for monomerid = 50505764   

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
Cytochrome P450 51 (Homo sapiens (Human))	BDBM50505764 (CHEMBL4461447) Show SMILES CS(=O)(=O)c1cc(cc(c1)-c1ccccn1)-c1nnc(o1)-c1ccc(cc1)C(=O)N[C@@H](Cn1ccnc1)c1ccc(cc1Cl)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C38H28ClFN6O4S/c1-51(48,49)31-19-28(34-4-2-3-15-42-34)18-29(20-31)38-45-44-37(50-38)26-7-5-25(6-8-26)36(47)43-35(22-46-17-16-41-23-46)32-14-11-27(21-33(32)39)24-9-12-30(40)13-10-24/h2-21,23,35H,22H2,1H3,(H,43,47)/t35-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<500	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 min using [3H] lanosterol as substrate by HPLC analys...				J Med Chem 62: 10391-10401 (2019) Article DOI: 10.1021/acs.jmedchem.9b01485
					More data for this Ligand-Target Pair
Cytochrome P450 51 (Homo sapiens (Human))	BDBM50505764 (CHEMBL4461447) Show SMILES CS(=O)(=O)c1cc(cc(c1)-c1ccccn1)-c1nnc(o1)-c1ccc(cc1)C(=O)N[C@@H](Cn1ccnc1)c1ccc(cc1Cl)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C38H28ClFN6O4S/c1-51(48,49)31-19-28(34-4-2-3-15-42-34)18-29(20-31)38-45-44-37(50-38)26-7-5-25(6-8-26)36(47)43-35(22-46-17-16-41-23-46)32-14-11-27(21-33(32)39)24-9-12-30(40)13-10-24/h2-21,23,35H,22H2,1H3,(H,43,47)/t35-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Binding affinity to recombinant full length human CYP51 expressed in Escherichia coli incubated for 30 sec using [3H] labelled substrate by HPLC anal...				J Med Chem 62: 10391-10401 (2019) Article DOI: 10.1021/acs.jmedchem.9b01485
					More data for this Ligand-Target Pair
Cytochrome P450 51 (Homo sapiens (Human))	BDBM50505764 (CHEMBL4461447) Show SMILES CS(=O)(=O)c1cc(cc(c1)-c1ccccn1)-c1nnc(o1)-c1ccc(cc1)C(=O)N[C@@H](Cn1ccnc1)c1ccc(cc1Cl)-c1ccc(F)cc1 |r| Show InChI InChI=1S/C38H28ClFN6O4S/c1-51(48,49)31-19-28(34-4-2-3-15-42-34)18-29(20-31)38-45-44-37(50-38)26-7-5-25(6-8-26)36(47)43-35(22-46-17-16-41-23-46)32-14-11-27(21-33(32)39)24-9-12-30(40)13-10-24/h2-21,23,35H,22H2,1H3,(H,43,47)/t35-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Inhibition of recombinant full length human CYP51 expressed in Escherichia coli incubated for 1 hr using [3H] lanosterol as substrate by HPLC analysi...				J Med Chem 62: 10391-10401 (2019) Article DOI: 10.1021/acs.jmedchem.9b01485
					More data for this Ligand-Target Pair