Compile Data Set for Download or QSAR

Found 111 hits with Last Name = 'ghaleb' and Initial = 'h'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50133817 (4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...) Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1 Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454342 (CHEMBL4206855) Show SMILES FC(F)(F)c1ccc(NC(=O)C2CCN(C2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C28H22F3N3O2/c29-28(30,31)20-10-12-21(13-11-20)32-26(35)19-14-15-34(17-19)27(36)23-16-25(18-6-2-1-3-7-18)33-24-9-5-4-8-22(23)24/h1-13,16,19H,14-15,17H2,(H,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454341 (CHEMBL4204310) Show SMILES FC(F)(F)c1ccc(NC(=O)CCCNC(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C27H22F3N3O2/c28-27(29,30)19-12-14-20(15-13-19)32-25(34)11-6-16-31-26(35)22-17-24(18-7-2-1-3-8-18)33-23-10-5-4-9-21(22)23/h1-5,7-10,12-15,17H,6,11,16H2,(H,31,35)(H,32,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454349 (CHEMBL4203005) Show SMILES Oc1ccc(cc1)-c1cc(C(=O)N2CCN(CC2)C(=O)Nc2ccc(cc2)C(F)(F)F)c2ccccc2n1 Show InChI InChI=1S/C28H23F3N4O3/c29-28(30,31)19-7-9-20(10-8-19)32-27(38)35-15-13-34(14-16-35)26(37)23-17-25(18-5-11-21(36)12-6-18)33-24-4-2-1-3-22(23)24/h1-12,17,36H,13-16H2,(H,32,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454327 (CHEMBL4211659) Show SMILES CC(C)(C)c1ccc(cc1)-c1cc(C(=O)N2CCN(CC2)C(=O)Nc2ccc(cc2)C(F)(F)F)c2ccccc2n1 Show InChI InChI=1S/C32H31F3N4O2/c1-31(2,3)22-10-8-21(9-11-22)28-20-26(25-6-4-5-7-27(25)37-28)29(40)38-16-18-39(19-17-38)30(41)36-24-14-12-23(13-15-24)32(33,34)35/h4-15,20H,16-19H2,1-3H3,(H,36,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454345 (CHEMBL4214672) Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C28H23F3N4O2/c29-28(30,31)20-10-12-21(13-11-20)32-27(37)35-16-14-34(15-17-35)26(36)23-18-25(19-6-2-1-3-7-19)33-24-9-5-4-8-22(23)24/h1-13,18H,14-17H2,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454344 (CHEMBL4210330) Show SMILES Cc1ccc(cc1)-c1cc(C(=O)N2CCN(CC2)C(=O)Nc2ccc(cc2)C(F)(F)F)c2ccccc2n1 Show InChI InChI=1S/C29H25F3N4O2/c1-19-6-8-20(9-7-19)26-18-24(23-4-2-3-5-25(23)34-26)27(37)35-14-16-36(17-15-35)28(38)33-22-12-10-21(11-13-22)29(30,31)32/h2-13,18H,14-17H2,1H3,(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454347 (CHEMBL4208947) Show SMILES Fc1cccc2c(cc(nc12)-c1ccccc1)C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C28H22F4N4O2/c29-23-8-4-7-21-22(17-24(34-25(21)23)18-5-2-1-3-6-18)26(37)35-13-15-36(16-14-35)27(38)33-20-11-9-19(10-12-20)28(30,31)32/h1-12,17H,13-16H2,(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454354 (CHEMBL4218659) Show SMILES FC(F)(F)c1ccc(NC(=O)C2CCCN2C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C28H22F3N3O2/c29-28(30,31)19-12-14-20(15-13-19)32-26(35)25-11-6-16-34(25)27(36)22-17-24(18-7-2-1-3-8-18)33-23-10-5-4-9-21(22)23/h1-5,7-10,12-15,17,25H,6,11,16H2,(H,32,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454326 (CHEMBL4217832) Show SMILES CCCCc1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C31H32N4O2/c1-2-3-9-23-14-16-25(17-15-23)32-31(37)35-20-18-34(19-21-35)30(36)27-22-29(24-10-5-4-6-11-24)33-28-13-8-7-12-26(27)28/h4-8,10-17,22H,2-3,9,18-21H2,1H3,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454343 (CHEMBL4207892) Show SMILES FC(F)(F)c1ccc(NC(=O)C2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C29H24F3N3O2/c30-29(31,32)21-10-12-22(13-11-21)33-27(36)20-14-16-35(17-15-20)28(37)24-18-26(19-6-2-1-3-7-19)34-25-9-5-4-8-23(24)25/h1-13,18,20H,14-17H2,(H,33,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454330 (CHEMBL4205059) Show SMILES Cc1ccc(cc1)-c1cc(C(=O)N2CCN(CC2)C(=O)Nc2ccc(cc2)C(F)(F)F)c2cccc(Cl)c2n1 Show InChI InChI=1S/C29H24ClF3N4O2/c1-18-5-7-19(8-6-18)25-17-23(22-3-2-4-24(30)26(22)35-25)27(38)36-13-15-37(16-14-36)28(39)34-21-11-9-20(10-12-21)29(31,32)33/h2-12,17H,13-16H2,1H3,(H,34,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454331 (CHEMBL4212880) Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C31H32N4O2/c1-31(2,3)23-13-15-24(16-14-23)32-30(37)35-19-17-34(18-20-35)29(36)26-21-28(22-9-5-4-6-10-22)33-27-12-8-7-11-25(26)27/h4-16,21H,17-20H2,1-3H3,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454337 (CHEMBL4211561) Show SMILES Clc1cccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)c1 Show InChI InChI=1S/C27H23ClN4O2/c28-20-9-6-10-21(17-20)29-27(34)32-15-13-31(14-16-32)26(33)23-18-25(19-7-2-1-3-8-19)30-24-12-5-4-11-22(23)24/h1-12,17-18H,13-16H2,(H,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454324 (CHEMBL4213841) Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3c(cccc23)C(F)(F)F)-c2ccccc2)cc1 Show InChI InChI=1S/C29H22F6N4O2/c30-28(31,32)19-9-11-20(12-10-19)36-27(41)39-15-13-38(14-16-39)26(40)22-17-24(18-5-2-1-3-6-18)37-25-21(22)7-4-8-23(25)29(33,34)35/h1-12,17H,13-16H2,(H,36,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454334 (CHEMBL4217963) Show SMILES [O-][N+](=O)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C27H23N5O4/c33-26(23-18-25(19-6-2-1-3-7-19)29-24-9-5-4-8-22(23)24)30-14-16-31(17-15-30)27(34)28-20-10-12-21(13-11-20)32(35)36/h1-13,18H,14-17H2,(H,28,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454346 (CHEMBL4206868) Show SMILES Cc1ccccc1NC(=O)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C28H26N4O2/c1-20-9-5-7-13-24(20)30-28(34)32-17-15-31(16-18-32)27(33)23-19-26(21-10-3-2-4-11-21)29-25-14-8-6-12-22(23)25/h2-14,19H,15-18H2,1H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454335 (CHEMBL4205593) Show SMILES Cc1cccc2c(cc(nc12)-c1ccccc1)C(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)C(F)(F)F Show InChI InChI=1S/C29H25F3N4O2/c1-19-6-5-9-23-24(18-25(34-26(19)23)20-7-3-2-4-8-20)27(37)35-14-16-36(17-15-35)28(38)33-22-12-10-21(11-13-22)29(30,31)32/h2-13,18H,14-17H2,1H3,(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454353 (CHEMBL4216815) Show SMILES Cc1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C28H26N4O2/c1-20-11-13-22(14-12-20)29-28(34)32-17-15-31(16-18-32)27(33)24-19-26(21-7-3-2-4-8-21)30-25-10-6-5-9-23(24)25/h2-14,19H,15-18H2,1H3,(H,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454338 (CHEMBL4217344) Show SMILES COc1ccccc1NC(=O)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C28H26N4O3/c1-35-26-14-8-7-13-24(26)30-28(34)32-17-15-31(16-18-32)27(33)22-19-25(20-9-3-2-4-10-20)29-23-12-6-5-11-21(22)23/h2-14,19H,15-18H2,1H3,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454333 (CHEMBL4215915) Show SMILES FC(F)(F)Oc1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C28H23F3N4O3/c29-28(30,31)38-21-12-10-20(11-13-21)32-27(37)35-16-14-34(15-17-35)26(36)23-18-25(19-6-2-1-3-7-19)33-24-9-5-4-8-22(23)24/h1-13,18H,14-17H2,(H,32,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454332 (CHEMBL4205089) Show SMILES FC(F)(F)c1ccccc1NC(=O)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C28H23F3N4O2/c29-28(30,31)22-11-5-7-13-24(22)33-27(37)35-16-14-34(15-17-35)26(36)21-18-25(19-8-2-1-3-9-19)32-23-12-6-4-10-20(21)23/h1-13,18H,14-17H2,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454350 (CHEMBL4203332) Show SMILES CCc1ccccc1NC(=O)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C29H28N4O2/c1-2-21-10-6-8-14-25(21)31-29(35)33-18-16-32(17-19-33)28(34)24-20-27(22-11-4-3-5-12-22)30-26-15-9-7-13-23(24)26/h3-15,20H,2,16-19H2,1H3,(H,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	47	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454348 (CHEMBL4204762) Show SMILES FC(F)(F)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3c(Cl)cccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C28H22ClF3N4O2/c29-23-8-4-7-21-22(17-24(34-25(21)23)18-5-2-1-3-6-18)26(37)35-13-15-36(16-14-35)27(38)33-20-11-9-19(10-12-20)28(30,31)32/h1-12,17H,13-16H2,(H,33,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454339 (CHEMBL4212388) Show SMILES COc1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C28H26N4O3/c1-35-22-13-11-21(12-14-22)29-28(34)32-17-15-31(16-18-32)27(33)24-19-26(20-7-3-2-4-8-20)30-25-10-6-5-9-23(24)25/h2-14,19H,15-18H2,1H3,(H,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	76	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454325 (CHEMBL4202800) Show SMILES Clc1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C27H23ClN4O2/c28-20-10-12-21(13-11-20)29-27(34)32-16-14-31(15-17-32)26(33)23-18-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(23)24/h1-13,18H,14-17H2,(H,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454351 (CHEMBL4218953) Show SMILES CCN(CC)c1ccc(NC(=O)N2CCN(CC2)C(=O)c2cc(nc3ccccc23)-c2ccccc2)cc1 Show InChI InChI=1S/C31H33N5O2/c1-3-34(4-2)25-16-14-24(15-17-25)32-31(38)36-20-18-35(19-21-36)30(37)27-22-29(23-10-6-5-7-11-23)33-28-13-9-8-12-26(27)28/h5-17,22H,3-4,18-21H2,1-2H3,(H,32,38)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454336 (CHEMBL4217312) Show SMILES Fc1ccccc1NC(=O)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C27H23FN4O2/c28-22-11-5-7-13-24(22)30-27(34)32-16-14-31(15-17-32)26(33)21-18-25(19-8-2-1-3-9-19)29-23-12-6-4-10-20(21)23/h1-13,18H,14-17H2,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	125	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454340 (CHEMBL4215204) Show SMILES O=C(Nc1ccccc1)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C27H24N4O2/c32-26(30-15-17-31(18-16-30)27(33)28-21-11-5-2-6-12-21)23-19-25(20-9-3-1-4-10-20)29-24-14-8-7-13-22(23)24/h1-14,19H,15-18H2,(H,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	136	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1 (Homo sapiens (Human))	BDBM50454352 (CHEMBL4205603) Show SMILES Clc1ccccc1NC(=O)N1CCN(CC1)C(=O)c1cc(nc2ccccc12)-c1ccccc1 Show InChI InChI=1S/C27H23ClN4O2/c28-22-11-5-7-13-24(22)30-27(34)32-16-14-31(15-17-32)26(33)21-18-25(19-8-2-1-3-9-19)29-23-12-6-4-10-20(21)23/h1-13,18H,14-17H2,(H,30,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by caps...				Bioorg Med Chem 26: 845-854 (2018) Article DOI: 10.1016/j.bmc.2017.12.048 BindingDB Entry DOI: 10.7270/Q27S7RDV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 measured after 48 hrs b...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.27E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 measured after 48 hrs b...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50604071 (CHEMBL5189718) Show SMILES Clc1ccc(cc1)-n1nc(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c2ccccc2c1=O Show InChI	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.41E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50604071 (CHEMBL5189718) Show SMILES Clc1ccc(cc1)-n1nc(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c2ccccc2c1=O Show InChI	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.46E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	3.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50604070 (CHEMBL5172522) Show SMILES Clc1ccc(cc1)-n1nc(C(=O)NCc2ccc(cc2)C#N)c2ccccc2c1=O Show InChI	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.12E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50604071 (CHEMBL5189718) Show SMILES Clc1ccc(cc1)-n1nc(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c2ccccc2c1=O Show InChI	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 2.5 uM measured afte...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268587 (CHEMBL3356782) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4NC(=O)c4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)26-12-10-23(11-13-26)32(39)34-28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-24-18-30(40-4)31(41-5)19-25(24)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50604071 (CHEMBL5189718) Show SMILES Clc1ccc(cc1)-n1nc(C(=O)Nc2ccc(CCN3CCOCC3)cc2)c2ccccc2c1=O Show InChI	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268599 (CHEMBL4078066) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(OC(F)(F)F)cc4)nn3)Cc2cc1OC Show InChI InChI=1S/C30H30F3N5O5/c1-40-27-15-20-11-12-37(17-21(20)16-28(27)41-2)13-14-38-18-23(35-36-38)19-42-26-6-4-3-5-25(26)29(39)34-22-7-9-24(10-8-22)43-30(31,32)33/h3-10,15-16,18H,11-14,17,19H2,1-2H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.52E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50075373 (1N-{4-[2-(6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoqu...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cc(OC)c(OC)cc4NC(=O)c4cnc5ccccc5c4)cc3)Cc2cc1OC Show InChI InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	4.97E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 treated for 48 hrs foll...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair				3D Structure (crystal)
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50604063 (CHEMBL5206778) Show SMILES Clc1ccc(cc1)-n1nc(C(=O)NC(c2ccccc2)c2ccccc2)c2ccccc2c1=O Show InChI	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.ejmech.2022.114231 BindingDB Entry DOI: 10.7270/Q2G73JTW
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50268560 (CHEMBL4093128) Show SMILES COc1cc2CCN(CCn3cc(COc4ccccc4C(=O)Nc4ccc(cc4)C(C)(C)C)nn3)Cc2cc1OC Show InChI InChI=1S/C33H39N5O4/c1-33(2,3)25-10-12-26(13-11-25)34-32(39)28-8-6-7-9-29(28)42-22-27-21-38(36-35-27)17-16-37-15-14-23-18-30(40-4)31(41-5)19-24(23)20-37/h6-13,18-19,21H,14-17,20,22H2,1-5H3,(H,34,39)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.02E+3	n/a	n/a	n/a	n/a	n/a	n/a
Center of Drug Discovery, State Key Laboratory of Natural Medicines, China Pharmaceutical University, 24 Tongjiaxiang, Nanjing 210009, PR China. Curated by ChEMBL					Assay Description Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 1 uM measured after ...				Bioorg Med Chem 25: 4194-4202 (2017) Article DOI: 10.1016/j.bmc.2017.06.015 BindingDB Entry DOI: 10.7270/Q26H4KWV
					More data for this Ligand-Target Pair

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