Compile Data Set for Download or QSAR

Found 15 hits of ic50 for UniProtKB: P04799   

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 1A2 (Rattus norvegicus)	BDBM50588805 (CHEMBL5170790) Show SMILES CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1 Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01170 BindingDB Entry DOI: 10.7270/Q2DZ0D8J
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Cytochrome P450 1A2 (Rattus norvegicus)	BDBM31772 (1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...) Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Show InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.55E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01170 BindingDB Entry DOI: 10.7270/Q2DZ0D8J
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM50588800 (CHEMBL5190388) Show SMILES Clc1ccc(Nc2nc3ccccc3c3[nH]c(nc23)C2CCC=CCC2)cc1Cl |c:25| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01170 BindingDB Entry DOI: 10.7270/Q2DZ0D8J
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518571 (US11124523, Example (+)-9) Show SMILES Cc1cccc(CNCC[C@]2(CCO[C@]3(CCOC3)C2)c2ccccn2)c1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518578 (US11124523, Example (+)-16) Show SMILES Fc1ccc(nc1)[C@]1(CCNCc2cccc(Cl)c2)CCO[C@]2(CCOC2)C1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518580 (US11124523, Example (+)-18) Show SMILES Fc1cc(Cl)cc(CNCC[C@]2(CCO[C@]3(CCOC3)C2)c2ccccn2)c1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518586 (US11124523, Example (+)-22) Show SMILES Cc1cccc(CNCC[C@]2(CCO[C@]3(CCOC3)C2)c2ccc(F)cn2)c1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518587 (US11124523, Example (+)-23) Show SMILES Fc1ccc(nc1)[C@]1(CCNCc2cccc(F)c2)CCO[C@]2(CCOC2)C1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518593 (US11124523, Example (+)-28b) Show SMILES Fc1ccc(nc1)[C@]1(CCN[C@H]2CCc3ccccc23)CCO[C@]2(CCOC2)C1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518570 (US11124523, Example (+)-8) Show SMILES Clc1cccc(CNCC[C@]2(CCO[C@]3(CCOC3)C2)c2ccccn2)c1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518563 (US11124523, Example (+)-2) Show SMILES C(C[C@]1(CCO[C@]2(CCOC2)C1)c1ccccn1)NCc1scc2CCCc12 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM518560 (US11124523, Example (+)-1b) Show SMILES COc1ccsc1CNCC[C@]1(CCO[C@]2(CCOC2)C1)c1ccccn1 |r| Show InChI	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM50493818 (Oliceridine | TRV-130 | US11124523, Comparative Co...) Show SMILES COc1ccsc1CNCC[C@]1(CCOC2(CCCC2)C1)c1ccccn1 |r| Show InChI InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3/t21-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	US Patent	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description To test the inhibitory effects of the compounds of the present disclosure on different isoforms of human cytochrome P450 isoenzymes				Citation and Details BindingDB Entry DOI: 10.7270/Q2M90CTM
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM50071058 ((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...) Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17| Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars		n/a	n/a	5.28E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 1A2 (Rattus norvegicus)	BDBM50426305 (ARTEMOTIL) Show SMILES CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 |r| Show InChI InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Division of Medicinal& Process Chemistry, Division of Parasitology, Division of Pharmacokinetics and Metabolism, and Sophisticated Analytical Instrument Facility, Central Drug Research Institute Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in rat liver microsome using phenacetin as substrate by HPLC-PDA analysis				ACS Med Chem Lett 4: 165-9 (2013) Article DOI: 10.1021/ml300188t BindingDB Entry DOI: 10.7270/Q2V1264R
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