BDBM50465948 CHEMBL3629567

SMILES: Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1

InChI Key: InChIKey=YTJXXDVLDUKYHV-LJAQVGFWSA-N

Data: 2 IC50  3 Kd

PDB links: 3 PDB IDs match this monomer.

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 = 50465948   

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
Sterol 14-alpha demethylase (CYP51) (Trypanosoma cruzi)	BDBM50465948 (CHEMBL3629567) Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1 |r| Show InChI InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli				J Med Chem 61: 10910-10921 (2018) Article DOI: 10.1021/acs.jmedchem.8b01671 BindingDB Entry DOI: 10.7270/Q2VQ35B9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Sterol 14α-demethylase (CYP51) (Leishmania infantum)	BDBM50465948 (CHEMBL3629567) Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1 |r| Show InChI InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1	PDB UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a
Vanderbilt University School of Medicine Curated by ChEMBL					Assay Description Binding affinity to Leishmania infantum CYP51 expressed in Escherichia coli				J Med Chem 61: 10910-10921 (2018) Article DOI: 10.1021/acs.jmedchem.8b01671 BindingDB Entry DOI: 10.7270/Q2VQ35B9
					More data for this Ligand-Target Pair
Cytochrome P450 51 (Homo sapiens (Human))	BDBM50465948 (CHEMBL3629567) Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1 |r| Show InChI InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB 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				3D Structure (crystal)
Cytochrome P450 51 (Homo sapiens (Human))	BDBM50465948 (CHEMBL3629567) Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1 |r| Show InChI InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	90	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				3D Structure (crystal)
Cytochrome P450 51 (Homo sapiens (Human))	BDBM50465948 (CHEMBL3629567) Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1 |r| Show InChI InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.44E+4	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				3D Structure (crystal)