Compile Data Set for Download or QSAR

Found 68 hits with Last Name = 'horie' and Initial = 'k'   

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
Alpha-1B adrenergic receptor (C.H.O.)	BDBM29568 (CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1 Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM29568 (CHEMBL2 | PRAZOSIN | PRAZOSIN HYDROCHLORIDE | [3H]...) Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1 Show InChI InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM81444 (CAS_185453 | NSC_185453 | WB 4101 | WB-4101) Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1 Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM31046 (3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...) Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10| Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Similars	DrugBank Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50033112 (6-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyla...) Show SMILES COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1 Show InChI InChI=1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (C.H.O.)	BDBM81444 (CAS_185453 | NSC_185453 | WB 4101 | WB-4101) Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccccc1 Show InChI InChI=1S/C25H27NO5/c1-27-21-13-8-14-22(28-2)25(21)29-16-15-26-17-23-24(18-9-4-3-5-10-18)31-20-12-7-6-11-19(20)30-23/h3-14,23-24,26H,15-17H2,1-2H3	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (C.H.O.)	BDBM31046 (3-[4,5-dihydro-1H-imidazol-2-ylmethyl-(4-methylphe...) Show SMILES Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1 |t:10| Show InChI InChI=1S/C17H19N3O/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15/h2-8,11,21H,9-10,12H2,1H3,(H,18,19)	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM30712 (6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...) Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C |t:11| Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	DrugBank Article PubMed	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50206310 (5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cells				Pharm Res 20: 161-8 (2003) Article DOI: 10.1023/a:1022359300826 BindingDB Entry DOI: 10.7270/Q2BP05N6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-1B adrenergic receptor (C.H.O.)	BDBM50033112 (6-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyla...) Show SMILES COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1 Show InChI InChI=1S/C21H31N5O3/c1-16-19(23(2)21(28)24(3)20(16)27)22-10-7-11-25-12-14-26(15-13-25)17-8-5-6-9-18(17)29-4/h5-6,8-9,22H,7,10-15H2,1-4H3	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50022815 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	Article PubMed	350	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cells				Pharm Res 20: 161-8 (2003) Article DOI: 10.1023/a:1022359300826 BindingDB Entry DOI: 10.7270/Q2BP05N6
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (C.H.O.)	BDBM30712 (6-tert-butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimet...) Show SMILES Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C |t:11| Show InChI InChI=1S/C16H24N2O/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14/h8,19H,6-7,9H2,1-5H3,(H,17,18)	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50121975 ((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...) Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cells				Pharm Res 20: 161-8 (2003) Article DOI: 10.1023/a:1022359300826 BindingDB Entry DOI: 10.7270/Q2BP05N6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50206310 (5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...) Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	440	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-1B adrenergic receptor (C.H.O.)	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50013515 ((+)-yohimbine | (16alpha,17alpha)-17-hydroxyyohimb...) Show SMILES COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 |r| Show InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	770	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM81939 (CAS_52-53-9 | NSC_62969 | VERAPAMIL) Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	880	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cells				Pharm Res 20: 161-8 (2003) Article DOI: 10.1023/a:1022359300826 BindingDB Entry DOI: 10.7270/Q2BP05N6
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (C.H.O.)	BDBM35234 (DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...) Show SMILES NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	920	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50022815 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	PubMed	2.18E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50017712 ((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...) Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.31E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cells				Pharm Res 20: 161-8 (2003) Article DOI: 10.1023/a:1022359300826 BindingDB Entry DOI: 10.7270/Q2BP05N6
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM84342 (4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol...) Show SMILES CNCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM84342 (4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol...) Show SMILES CNCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM35234 (DL-[7-3H]norepinephrine | NOREPINEPHRINE | Noradre...) Show SMILES NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	7.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50022815 ((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...) Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r| Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid UniChem Patents Similars	PubMed	8.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells				Pharm Res 19: 773-9 (2002) BindingDB Entry DOI: 10.7270/Q2765GMM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50017681 ((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...) Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	8.59E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (C.H.O.)	BDBM84342 (4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol...) Show SMILES CNCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (C.H.O.)	BDBM50026777 (2-Amino-1-(2,5-dimethoxy-phenyl)-propan-1-ol | 2-A...) Show SMILES COc1ccc(OC)c(c1)C(O)C(C)N Show InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (C.H.O.)	BDBM36024 ((R)-(-)-phenylephrine | PHENYLEPHRINE | Phenylephr...) Show SMILES C[NH2+]C[C@H](O)c1cccc(O)c1 Show InChI InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/p+1/t9-/m0/s1	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM25392 (4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...) Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
Alpha-1A adrenergic receptor (Homo sapiens (Human))	BDBM50026777 (2-Amino-1-(2,5-dimethoxy-phenyl)-propan-1-ol | 2-A...) Show SMILES COc1ccc(OC)c(c1)C(O)C(C)N Show InChI InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center, Tokyo Curated by PDSP Ki Database									Biochem Biophys Res Commun 195: 902-9 (1993) Article DOI: 10.1006/bbrc.1993.2130 BindingDB Entry DOI: 10.7270/Q2FQ9V30
					More data for this Ligand-Target Pair
Alpha-1B adrenergic receptor (C.H.O.)	BDBM25392 (4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;...) Show SMILES CC(C)NCC(O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-15H,6H2,1-2H3	Reactome pathway UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Children's Medical Research Center Curated by PDSP Ki Database									Eur J Pharmacol 268: 399-407 (1994) Article DOI: 10.1016/0922-4106(94)90065-5 BindingDB Entry DOI: 10.7270/Q26W98KS
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50017712 ((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...) Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	1.15E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50012278 ((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...) Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:48| Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: transepithelial transport of digoxin (basal to apical) in Caco-2 cells				Pharm Res 20: 161-8 (2003) Article DOI: 10.1023/a:1022359300826 BindingDB Entry DOI: 10.7270/Q2BP05N6
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50338982 ((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...) Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r| Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/t27-/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	1.51E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50001285 ((E)-3-((3-(2-(7-chloroquinolin-2-yl)vinyl)phenyl)(...) Show SMILES CN(C)C(=O)CCSC(SCCC(O)=O)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1 Show InChI InChI=1S/C26H27ClN2O3S2/c1-29(2)24(30)12-14-33-26(34-15-13-25(31)32)20-5-3-4-18(16-20)6-10-22-11-8-19-7-9-21(27)17-23(19)28-22/h3-11,16-17,26H,12-15H2,1-2H3,(H,31,32)/b10-6+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	2.64E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells				Pharm Res 19: 773-9 (2002) BindingDB Entry DOI: 10.7270/Q2765GMM
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50368352 (Cerubidine | DAUNORUBICIN) Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r| Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	4.94E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells				Pharm Res 19: 773-9 (2002) BindingDB Entry DOI: 10.7270/Q2765GMM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50368352 (Cerubidine | DAUNORUBICIN) Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r| Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PubMed	1.11E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50012278 ((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...) Show SMILES CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:48| Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-/m0/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	1.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50139772 (22-oxovincaleukoblastine | leurocristine | vincris...) Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:49| Show InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	2.13E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50017712 ((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...) Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r| Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PubMed	2.95E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells				Pharm Res 19: 773-9 (2002) BindingDB Entry DOI: 10.7270/Q2765GMM
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50127140 ((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...) Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	7.56E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells				Pharm Res 19: 773-9 (2002) BindingDB Entry DOI: 10.7270/Q2765GMM
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50127140 ((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...) Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 |r| Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PubMed	7.68E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells				Pharm Res 19: 765-72 (2002) BindingDB Entry DOI: 10.7270/Q2BZ67B1
					More data for this Ligand-Target Pair
ATP-binding cassette sub-family C member 2 (Homo sapiens (Human))	BDBM50139772 (22-oxovincaleukoblastine | leurocristine | vincris...) Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:49| Show InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	PubMed	8.02E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Kansas Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Vinblastine transepithelial transport (basal to apical) in MRP2-expressing MDCK cells				Pharm Res 19: 773-9 (2002) BindingDB Entry DOI: 10.7270/Q2765GMM
					More data for this Ligand-Target Pair
E-selectin (Rattus norvegicus)	BDBM50072069 (CHEMBL3215346 | Sialyl Lewis X analogue) Show SMILES CCOCCOCCOCCOCCOCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O Show InChI InChI=1S/C43H76N2O28/c1-5-61-6-7-62-8-9-63-10-11-64-12-13-65-14-15-66-39-28(45-22(4)50)37(71-40-33(57)32(56)29(53)20(2)67-40)35(26(19-48)69-39)70-41-34(58)38(31(55)25(18-47)68-41)73-43(42(59)60)16-23(51)27(44-21(3)49)36(72-43)30(54)24(52)17-46/h20,23-41,46-48,51-58H,5-19H2,1-4H3,(H,44,49)(H,45,50)(H,59,60)/t20?,23?,24-,25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,43?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.63E+3	n/a	n/a	n/a	n/a	n/a	n/a
Drug Delivery System Institute, Ltd. Curated by ChEMBL					Assay Description Inhibitory concentration against Selectin E expressed at the inflammatory lesion was measured by inhibition of leukocyte rolling in the inflammatory ...				Bioorg Med Chem Lett 8: 2783-6 (1999) BindingDB Entry DOI: 10.7270/Q2B56HX1
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50354989 (CHEMBL1834892) Show SMILES CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@H](CO)[C@H](O)CO)c(C)c1 |r| Show InChI InChI=1S/C29H44O6/c1-8-29(9-2,21-10-12-24(19(3)14-21)34-18-27(33)28(5,6)7)22-11-13-25(20(4)15-22)35-26(17-31)23(32)16-30/h10-15,23,26-27,30-33H,8-9,16-18H2,1-7H3/t23-,26-,27+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.25	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activati...				Bioorg Med Chem Lett 21: 6104-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.047 BindingDB Entry DOI: 10.7270/Q29C6XTD
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50354988 (CHEMBL1834891) Show SMILES CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(O[C@@H](CO)[C@@H](O)CO)c(C)c1 |r| Show InChI InChI=1S/C29H44O6/c1-8-29(9-2,21-10-12-24(19(3)14-21)34-18-27(33)28(5,6)7)22-11-13-25(20(4)15-22)35-26(17-31)23(32)16-30/h10-15,23,26-27,30-33H,8-9,16-18H2,1-7H3/t23-,26-,27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.920	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activati...				Bioorg Med Chem Lett 21: 6104-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.047 BindingDB Entry DOI: 10.7270/Q29C6XTD
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50354987 (CHEMBL1834890) Show SMILES CCC(CC)(c1ccc(OCC(CO)CO)c(C)c1)c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1 |r| Show InChI InChI=1S/C29H44O5/c1-8-29(9-2,23-10-12-25(20(3)14-23)33-18-22(16-30)17-31)24-11-13-26(21(4)15-24)34-19-27(32)28(5,6)7/h10-15,22,27,30-32H,8-9,16-19H2,1-7H3/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.11	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activati...				Bioorg Med Chem Lett 21: 6104-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.047 BindingDB Entry DOI: 10.7270/Q29C6XTD
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50354986 (CHEMBL1834889) Show SMILES CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(OC(CCO)CCO)c(C)c1 |r| Show InChI InChI=1S/C30H46O5/c1-8-30(9-2,23-10-12-26(21(3)18-23)34-20-28(33)29(5,6)7)24-11-13-27(22(4)19-24)35-25(14-16-31)15-17-32/h10-13,18-19,25,28,31-33H,8-9,14-17,20H2,1-7H3/t28-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	19.4	n/a	n/a	n/a	n/a
National Institute of Health Sciences Curated by ChEMBL					Assay Description Activity at human VDR expressed in human HOS cells transfected with pGL3-hOc, pCDNA-hVDR and phRL-TK assessed as assessed as transcriptional activati...				Bioorg Med Chem Lett 21: 6104-7 (2011) Article DOI: 10.1016/j.bmcl.2011.08.047 BindingDB Entry DOI: 10.7270/Q29C6XTD
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50437333 (CHEMBL2407826) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@H](CCn2ccnc2)[C@H](O)C1=C |r| Show InChI InChI=1S/C32H50N2O3/c1-22(8-6-15-31(3,4)37)27-12-13-28-24(9-7-16-32(27,28)5)10-11-25-20-29(35)26(30(36)23(25)2)14-18-34-19-17-33-21-34/h10-11,17,19,21-22,26-30,35-37H,2,6-9,12-16,18,20H2,1,3-5H3/b24-10+,25-11-/t22-,26+,27-,28+,29-,30-,32-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.680	n/a	n/a	n/a	n/a
Teikyo University Curated by ChEMBL					Assay Description Transactivation of VDR-mediated osteocalcin promoter in human HOS/SF cells after 24 hrs by luciferase reporter gene assay				ACS Med Chem Lett 4: 671-4 (2013) Article DOI: 10.1021/ml400098w BindingDB Entry DOI: 10.7270/Q2959JX8
					More data for this Ligand-Target Pair
Vitamin D3 receptor (Homo sapiens (Human))	BDBM50437334 (CHEMBL2407825) Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)[C@H](CCn2ccnn2)[C@H](O)C1=C |r| Show InChI InChI=1S/C31H49N3O3/c1-21(8-6-15-30(3,4)37)26-12-13-27-23(9-7-16-31(26,27)5)10-11-24-20-28(35)25(29(36)22(24)2)14-18-34-19-17-32-33-34/h10-11,17,19,21,25-29,35-37H,2,6-9,12-16,18,20H2,1,3-5H3/b23-10+,24-11-/t21-,25+,26-,27+,28-,29-,31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.210	n/a	n/a	n/a	n/a
Teikyo University Curated by ChEMBL					Assay Description Transactivation of VDR-mediated osteocalcin promoter in human HOS/SF cells after 24 hrs by luciferase reporter gene assay				ACS Med Chem Lett 4: 671-4 (2013) Article DOI: 10.1021/ml400098w BindingDB Entry DOI: 10.7270/Q2959JX8
					More data for this Ligand-Target Pair

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