Affinity Data by PDB ID

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PDB code 4I8V

Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Cytochrome P450 1A1 (478/478 = 100%)^† (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE \| 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Xavier University of Louisiana Curated by ChEMBL					Assay Description Inhibition of human microsomal CYP1A1-dependent ethoxyresorufin-O-deethylase activity by spectrofluorimetric analysis in presence of NADPH regenerati...				J Med Chem 58: 6481-93 (2015) Article DOI: 10.1021/acs.jmedchem.5b00494 BindingDB Entry DOI: 10.7270/Q2183895
Xavier University of Louisiana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A1 (478/478 = 100%)^† (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE \| 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human CYP1A1 assessed as reduction in 7-ethoxyresorufin O-deethylation activity by fluorescence based EROD assay				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
Shanghai Jiao Tong University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A1 (478/478 = 100%)^† (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE \| 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Xavier University of Louisiana Curated by ChEMBL					Assay Description Inhibition of CYP1A1 (unknown origin)-mediated deethylation of resorufin ethyl ether after 5 mins by spectrofluorimetric analysis				J Med Chem 56: 4082-92 (2013) Article DOI: 10.1021/jm4003654 BindingDB Entry DOI: 10.7270/Q2CN758W
Xavier University of Louisiana Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A1 (478/478 = 100%)^† (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE \| 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
University of Maryland Curated by ChEMBL					Assay Description Inhibition of CYP1A1				Bioorg Med Chem 15: 5047-60 (2007) Article DOI: 10.1016/j.bmc.2007.05.046 BindingDB Entry DOI: 10.7270/Q20R9Q7F
University of Maryland Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 1A1 (478/478 = 100%)^† (Homo sapiens (Human))	BDBM50014323 (2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE \| 2-Phenyl-benzo...) Show SMILES O=c1cc(oc2c3ccccc3ccc12)-c1ccccc1 Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Shanghai Jiao Tong University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP1A1 expressed in Escherichia coli membranes assessed as reduction in 7-ethoxyresorufin O-deethylation activity				J Med Chem 58: 3534-47 (2015) Article DOI: 10.1021/acs.jmedchem.5b00265 BindingDB Entry DOI: 10.7270/Q2XP76NJ
Shanghai Jiao Tong University Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (crystal)

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_* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
† Identities from BLAST output