Compile Data Set for Download or QSAR

Found 217 hits with Last Name = 'jung' and Initial = 'ky'   

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
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50206509 (4-Dipropylsulfamoyl-benzoic acid | 4-Dipropylsulfa...) Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	4.41E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT3-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Homo sapiens (Human))	BDBM50206509 (4-Dipropylsulfamoyl-benzoic acid | 4-Dipropylsulfa...) Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O Show InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	4.41E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT1-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM85245 (CAS_36322-90-4 | NSC_4856 | Piroxicam) Show SMILES CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O |t:12| Show InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	4.88E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT3-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Homo sapiens (Human))	BDBM50485608 (CHEBI:28837 | Caprylic acid | EDENOR C 8-98-100 | ...) Show SMILES CCCCCCCC(O)=O Show InChI InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	5.41E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT1-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Homo sapiens (Human))	BDBM50240008 (Aminohippuric Acid | CHEBI:104011 | PAHA | Para-Am...) Show SMILES Nc1ccc(cc1)C(=O)NCC(O)=O Show InChI InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	6.02E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT1-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50485608 (CHEBI:28837 | Caprylic acid | EDENOR C 8-98-100 | ...) Show SMILES CCCCCCCC(O)=O Show InChI InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	8.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT3-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50344961 (CHEMBL510139 | citrinin) Show SMILES C[C@H]1OC=C2C(=O)C(C(O)=O)C(=O)C(C)=C2[C@@H]1C |r,c:14,t:3| Show InChI InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,10H,1-3H3,(H,16,17)/t5-,7-,10?/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	1.54E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT3-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Homo sapiens (Human))	BDBM50240008 (Aminohippuric Acid | CHEBI:104011 | PAHA | Para-Am...) Show SMILES Nc1ccc(cc1)C(=O)NCC(O)=O Show InChI InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	1.96E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT3-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Homo sapiens (Human))	BDBM85245 (CAS_36322-90-4 | NSC_4856 | Piroxicam) Show SMILES CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O |t:12| Show InChI InChI=1S/C15H13N3O4S/c1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h2-9,19H,1H3,(H,16,17,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Patents Similars	DrugBank Article PubMed	1.98E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT1-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Rattus norvegicus)	BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) Show SMILES CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(O)=O |t:5| Show InChI InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cells				Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Rattus norvegicus)	BDBM50390999 (CEFOPERAZONE) Show SMILES CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O |c:26| Show InChI InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	4.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells				Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Rattus norvegicus)	BDBM82898 ((6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)...) Show SMILES CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc1cccs1)C2=O)C(O)=O |t:5| Show InChI InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid PDB UniChem Similars	Article PubMed	5.30E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells				Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Rattus norvegicus)	BDBM50370587 (CEFAZOLIN) Show SMILES Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn2cnnn2)C3=O)C(O)=O)s1 |r,t:7| Show InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	5.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells				Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Rattus norvegicus)	BDBM50390999 (CEFOPERAZONE) Show SMILES CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O |c:26| Show InChI InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	6.70E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cells				Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Rattus norvegicus)	BDBM50370587 (CEFAZOLIN) Show SMILES Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn2cnnn2)C3=O)C(O)=O)s1 |r,t:7| Show InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	7.80E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cells				Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2
					More data for this Ligand-Target Pair
Solute carrier family 22 member 8 (Rattus norvegicus)	BDBM50103624 (40602 | CHEBI:3537 | Cefaloridine | Cephaloridine ...) Show SMILES [H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)Cc1cccs1)C([O-])=O |r,c:12| Show InChI InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.14E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Estrone sulfate uptake in OAT3-expressing S2 cells				Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Rattus norvegicus)	BDBM50103624 (40602 | CHEBI:3537 | Cefaloridine | Cephaloridine ...) Show SMILES [H][C@]12SCC(C[n+]3ccccc3)=C(N1C(=O)[C@H]2NC(=O)Cc1cccs1)C([O-])=O |r,c:12| Show InChI InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	1.32E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University School of Medicine Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of PAH uptake in OAT1-expressing S2 cells				Life Sci 70: 1861-74 (2002) Article DOI: 10.1016/s0024-3205(02)01500-x BindingDB Entry DOI: 10.7270/Q2SN0CV2
					More data for this Ligand-Target Pair
Solute carrier family 22 member 6 (Homo sapiens (Human))	BDBM50344961 (CHEMBL510139 | citrinin) Show SMILES C[C@H]1OC=C2C(=O)C(C(O)=O)C(=O)C(C)=C2[C@@H]1C |r,c:14,t:3| Show InChI InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,10H,1-3H3,(H,16,17)/t5-,7-,10?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	3.08E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyorin University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Ochratoxin A uptake in OAT1-expressing S2 cells				Life Sci 69: 2123-35 (2001) Article DOI: 10.1016/s0024-3205(01)01296-6 BindingDB Entry DOI: 10.7270/Q2XD14JB
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50219120 (CHEMBL395493 | LVVYPWT) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(O)=O Show InChI InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.00830	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current by two electrode voltage cl...				J Med Chem 50: 4543-7 (2007) Article DOI: 10.1021/jm070114m BindingDB Entry DOI: 10.7270/Q25X29QC
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50219120 (CHEMBL395493 | LVVYPWT) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(O)=O Show InChI InChI=1S/C45H64N8O10/c1-23(2)19-31(46)39(56)50-37(25(5)6)43(60)51-36(24(3)4)42(59)49-34(20-27-14-16-29(55)17-15-27)44(61)53-18-10-13-35(53)41(58)48-33(40(57)52-38(26(7)54)45(62)63)21-28-22-47-32-12-9-8-11-30(28)32/h8-9,11-12,14-17,22-26,31,33-38,47,54-55H,10,13,18-21,46H2,1-7H3,(H,48,58)(H,49,59)(H,50,56)(H,51,60)(H,52,57)(H,62,63)/t26-,31+,33+,34+,35+,36+,37+,38+/m1/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0481	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current in presence of ...				J Med Chem 50: 4543-7 (2007) Article DOI: 10.1021/jm070114m BindingDB Entry DOI: 10.7270/Q25X29QC
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM50537922 (CHEMBL4645319) Show SMILES NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(cc4Cl)C(F)(F)F)S1(=O)=O)C(C3)C2 |TLB:35:34:8:6.5.4,10:9:6.35.5:36.3.8,10:9:8:6.5.4,THB:35:5:9.34.36:8,4:5:9:36.3.8,4:3:9:6.35.5,(25.97,-44.51,;24.63,-43.75,;24.62,-42.21,;23.31,-44.52,;23.8,-45.96,;22.65,-46.97,;21.46,-46.15,;20.94,-44.82,;22.05,-43.83,;19.18,-44.78,;17.84,-45.53,;16.52,-44.75,;16.53,-43.21,;15.18,-45.51,;13.85,-44.73,;13.87,-43.19,;12.55,-42.41,;11.21,-43.16,;11.19,-44.7,;9.85,-45.46,;9.84,-46.99,;11.17,-47.77,;8.5,-47.75,;7.17,-46.96,;7.19,-45.42,;8.53,-44.67,;8.55,-43.13,;5.83,-47.72,;4.5,-46.94,;5.81,-49.26,;4.49,-48.48,;12.52,-45.49,;13.28,-46.82,;11.74,-46.81,;20.5,-45.63,;21.01,-47.06,;21.68,-44.56,)| Show InChI InChI=1S/C23H27Cl2F3N4O4S/c24-16-6-15(23(26,27)28)7-17(25)20(16)32-3-1-2-31(37(32,35)36)11-18(33)30-19-13-4-12-5-14(19)10-22(8-12,9-13)21(29)34/h6-7,12-14,19H,1-5,8-11H2,(H2,29,34)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50537922 (CHEMBL4645319) Show SMILES NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(cc4Cl)C(F)(F)F)S1(=O)=O)C(C3)C2 |TLB:35:34:8:6.5.4,10:9:6.35.5:36.3.8,10:9:8:6.5.4,THB:35:5:9.34.36:8,4:5:9:36.3.8,4:3:9:6.35.5,(25.97,-44.51,;24.63,-43.75,;24.62,-42.21,;23.31,-44.52,;23.8,-45.96,;22.65,-46.97,;21.46,-46.15,;20.94,-44.82,;22.05,-43.83,;19.18,-44.78,;17.84,-45.53,;16.52,-44.75,;16.53,-43.21,;15.18,-45.51,;13.85,-44.73,;13.87,-43.19,;12.55,-42.41,;11.21,-43.16,;11.19,-44.7,;9.85,-45.46,;9.84,-46.99,;11.17,-47.77,;8.5,-47.75,;7.17,-46.96,;7.19,-45.42,;8.53,-44.67,;8.55,-43.13,;5.83,-47.72,;4.5,-46.94,;5.81,-49.26,;4.49,-48.48,;12.52,-45.49,;13.28,-46.82,;11.74,-46.81,;20.5,-45.63,;21.01,-47.06,;21.68,-44.56,)| Show InChI InChI=1S/C23H27Cl2F3N4O4S/c24-16-6-15(23(26,27)28)7-17(25)20(16)32-3-1-2-31(37(32,35)36)11-18(33)30-19-13-4-12-5-14(19)10-22(8-12,9-13)21(29)34/h6-7,12-14,19H,1-5,8-11H2,(H2,29,34)(H,30,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50537919 (CHEMBL4633146) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(Br)cc1Cl |TLB:12:13:17:10.11.16,12:11:8.13.14:17,7:8:10.12.11:14.15.17,7:8:17:10.11.16,THB:16:11:8:14.15.17,16:15:8:10.12.11,(11.03,-25.79,;11.01,-27.33,;12.33,-28.11,;12.31,-29.65,;13.64,-30.43,;14.98,-29.67,;14.99,-28.13,;16.3,-30.45,;17.64,-29.69,;19.4,-29.74,;19.92,-31.07,;21.11,-31.89,;19.47,-31.98,;18.96,-30.55,;20.14,-29.48,;21.77,-29.44,;22.26,-30.88,;20.51,-28.74,;23.09,-28.66,;24.43,-29.42,;23.08,-27.12,;10.98,-30.41,;11.74,-31.74,;10.2,-31.73,;9.65,-29.62,;9.67,-28.08,;8.31,-30.38,;8.3,-31.91,;9.63,-32.69,;6.96,-32.67,;5.63,-31.88,;4.29,-32.64,;5.65,-30.34,;6.99,-29.59,;7.01,-28.05,)| Show InChI InChI=1S/C23H29BrCl2N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,27,32)(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50537918 (CHEMBL3951168) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(cc1Cl)C(F)(F)F |TLB:18:15:10:8.12.13,7:8:10:15.16.17,THB:16:11:8:14.15.17,16:15:8:10.11.12,18:15:8:10.11.12,14:13:10:15.16.17,14:15:10:8.12.13,(-1.37,-7.72,;-2.51,-7.26,;-2.73,-5.74,;-4.16,-5.17,;-4.38,-3.64,;-3.17,-2.69,;-2.03,-3.15,;-3.39,-1.16,;-2.19,-.22,;-1.2,1.02,;-1.2,2.69,;.12,3.07,;-1,2.05,;-.95,.32,;.56,-.22,;1.56,1.02,;1.56,2.59,;.34,.44,;3.07,1.16,;3.58,2.29,;3.79,.16,;-5.37,-6.12,;-5.52,-4.9,;-6.32,-6.91,;-5.15,-7.65,;-3.72,-8.22,;-6.36,-8.6,;-7.79,-8.03,;-7.97,-6.81,;-9,-8.99,;-8.78,-10.51,;-7.34,-11.08,;-6.14,-10.12,;-4.99,-10.58,;-9.98,-11.47,;-11.13,-11.01,;-9.8,-12.69,;-10.95,-12.23,)| Show InChI InChI=1S/C24H29Cl2F3N4O4S/c1-12-9-32(38(36,37)33(10-12)21-17(25)4-16(5-18(21)26)24(27,28)29)11-19(34)31-20-14-2-13-3-15(20)8-23(6-13,7-14)22(30)35/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,30,35)(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM167444 (US9073906, 156) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(Cl)cc1Cl |TLB:7:8:10:15.16.17,7:8:15.14.17:10.11.12,18:15:10:8.13.12,THB:16:15:8:10.11.12,16:11:8:15.14.17,14:15:10:8.13.12,14:13:10:15.16.17,18:15:8:10.11.12,(-2.33,2.4,;-2.33,.86,;-.99,.09,;-.99,-1.45,;.34,-2.22,;1.68,-1.45,;1.68,.09,;3.01,-2.22,;4.34,-1.45,;4.11,.62,;3.34,1.95,;4.11,3.28,;4.04,1.9,;5.23,-.19,;6.61,-.17,;6.42,1.95,;5.65,3.28,;5.65,.62,;7.51,3.04,;8.99,2.64,;7.11,4.53,;-2.33,-2.22,;-3.1,-3.55,;-1.56,-3.55,;-3.66,-1.45,;-3.66,.09,;-4.99,-2.22,;-6.33,-1.45,;-6.33,.09,;-7.66,-2.22,;-7.66,-3.76,;-8.99,-4.53,;-6.33,-4.53,;-4.99,-3.76,;-3.66,-4.53,)| Show InChI InChI=1S/C23H29Cl3N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,27,32)(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM50537919 (CHEMBL4633146) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(Br)cc1Cl |TLB:12:13:17:10.11.16,12:11:8.13.14:17,7:8:10.12.11:14.15.17,7:8:17:10.11.16,THB:16:11:8:14.15.17,16:15:8:10.12.11,(11.03,-25.79,;11.01,-27.33,;12.33,-28.11,;12.31,-29.65,;13.64,-30.43,;14.98,-29.67,;14.99,-28.13,;16.3,-30.45,;17.64,-29.69,;19.4,-29.74,;19.92,-31.07,;21.11,-31.89,;19.47,-31.98,;18.96,-30.55,;20.14,-29.48,;21.77,-29.44,;22.26,-30.88,;20.51,-28.74,;23.09,-28.66,;24.43,-29.42,;23.08,-27.12,;10.98,-30.41,;11.74,-31.74,;10.2,-31.73,;9.65,-29.62,;9.67,-28.08,;8.31,-30.38,;8.3,-31.91,;9.63,-32.69,;6.96,-32.67,;5.63,-31.88,;4.29,-32.64,;5.65,-30.34,;6.99,-29.59,;7.01,-28.05,)| Show InChI InChI=1S/C23H29BrCl2N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,27,32)(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM50537918 (CHEMBL3951168) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(cc1Cl)C(F)(F)F |TLB:18:15:10:8.12.13,7:8:10:15.16.17,THB:16:11:8:14.15.17,16:15:8:10.11.12,18:15:8:10.11.12,14:13:10:15.16.17,14:15:10:8.12.13,(-1.37,-7.72,;-2.51,-7.26,;-2.73,-5.74,;-4.16,-5.17,;-4.38,-3.64,;-3.17,-2.69,;-2.03,-3.15,;-3.39,-1.16,;-2.19,-.22,;-1.2,1.02,;-1.2,2.69,;.12,3.07,;-1,2.05,;-.95,.32,;.56,-.22,;1.56,1.02,;1.56,2.59,;.34,.44,;3.07,1.16,;3.58,2.29,;3.79,.16,;-5.37,-6.12,;-5.52,-4.9,;-6.32,-6.91,;-5.15,-7.65,;-3.72,-8.22,;-6.36,-8.6,;-7.79,-8.03,;-7.97,-6.81,;-9,-8.99,;-8.78,-10.51,;-7.34,-11.08,;-6.14,-10.12,;-4.99,-10.58,;-9.98,-11.47,;-11.13,-11.01,;-9.8,-12.69,;-10.95,-12.23,)| Show InChI InChI=1S/C24H29Cl2F3N4O4S/c1-12-9-32(38(36,37)33(10-12)21-17(25)4-16(5-18(21)26)24(27,28)29)11-19(34)31-20-14-2-13-3-15(20)8-23(6-13,7-14)22(30)35/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,30,35)(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50537921 (CHEMBL4649416) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1ccc(cn1)C(F)(F)F |TLB:12:13:17:10.11.16,12:11:8.13.14:17,7:8:10.12.11:14.15.17,7:8:17:10.11.16,THB:16:11:8:14.15.17,16:15:8:10.12.11,(62.19,-24.8,;62.17,-26.34,;63.49,-27.12,;63.47,-28.66,;64.79,-29.44,;66.13,-28.68,;66.15,-27.14,;67.46,-29.46,;68.8,-28.71,;70.56,-28.75,;71.07,-30.08,;72.26,-30.9,;70.63,-30.99,;70.12,-29.56,;71.3,-28.49,;72.93,-28.45,;73.42,-29.89,;71.67,-27.76,;74.25,-27.68,;75.59,-28.44,;74.24,-26.14,;62.13,-29.42,;62.9,-30.75,;61.36,-30.74,;60.81,-28.63,;60.82,-27.09,;59.47,-29.39,;59.46,-30.92,;58.12,-31.68,;56.79,-30.89,;56.8,-29.35,;58.15,-28.6,;55.44,-31.65,;54.12,-30.87,;55.43,-33.19,;54.11,-32.41,)| Show InChI InChI=1S/C23H30F3N5O4S/c1-13-10-30(36(34,35)31(11-13)18-3-2-17(9-28-18)23(24,25)26)12-19(32)29-20-15-4-14-5-16(20)8-22(6-14,7-15)21(27)33/h2-3,9,13-16,20H,4-8,10-12H2,1H3,(H2,27,33)(H,29,32)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM167444 (US9073906, 156) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(Cl)cc1Cl |TLB:7:8:10:15.16.17,7:8:15.14.17:10.11.12,18:15:10:8.13.12,THB:16:15:8:10.11.12,16:11:8:15.14.17,14:15:10:8.13.12,14:13:10:15.16.17,18:15:8:10.11.12,(-2.33,2.4,;-2.33,.86,;-.99,.09,;-.99,-1.45,;.34,-2.22,;1.68,-1.45,;1.68,.09,;3.01,-2.22,;4.34,-1.45,;4.11,.62,;3.34,1.95,;4.11,3.28,;4.04,1.9,;5.23,-.19,;6.61,-.17,;6.42,1.95,;5.65,3.28,;5.65,.62,;7.51,3.04,;8.99,2.64,;7.11,4.53,;-2.33,-2.22,;-3.1,-3.55,;-1.56,-3.55,;-3.66,-1.45,;-3.66,.09,;-4.99,-2.22,;-6.33,-1.45,;-6.33,.09,;-7.66,-2.22,;-7.66,-3.76,;-8.99,-4.53,;-6.33,-4.53,;-4.99,-3.76,;-3.66,-4.53,)| Show InChI InChI=1S/C23H29Cl3N4O4S/c1-12-9-29(35(33,34)30(10-12)21-17(25)4-16(24)5-18(21)26)11-19(31)28-20-14-2-13-3-15(20)8-23(6-13,7-14)22(27)32/h4-5,12-15,20H,2-3,6-11H2,1H3,(H2,27,32)(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM50537917 (CHEMBL4648389) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(C)cc1Cl |TLB:12:13:17:10.11.16,12:11:8.13.14:17,7:8:10.12.11:14.15.17,7:8:17:10.11.16,THB:16:11:8:14.15.17,16:15:8:10.12.11,(36.44,-11.66,;36.42,-13.2,;37.73,-13.98,;37.71,-15.52,;39.04,-16.3,;40.38,-15.54,;40.39,-14,;41.71,-16.33,;43.05,-15.57,;44.8,-15.61,;45.32,-16.94,;46.51,-17.76,;44.88,-17.85,;44.36,-16.42,;45.55,-15.36,;47.17,-15.32,;47.67,-16.75,;45.91,-14.62,;48.5,-14.54,;49.84,-15.3,;48.49,-13,;36.38,-16.28,;37.14,-17.61,;35.61,-17.61,;35.05,-15.49,;35.07,-13.95,;33.72,-16.25,;33.7,-17.78,;35.03,-18.57,;32.37,-18.54,;31.03,-17.76,;29.69,-18.51,;31.05,-16.22,;32.39,-15.46,;32.41,-13.92,)| Show InChI InChI=1S/C24H32Cl2N4O4S/c1-13-3-18(25)22(19(26)4-13)30-11-14(2)10-29(35(30,33)34)12-20(31)28-21-16-5-15-6-17(21)9-24(7-15,8-16)23(27)32/h3-4,14-17,21H,5-12H2,1-2H3,(H2,27,32)(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50317662 (3-[3-(3-Chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2...) Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(Cl)c1 Show InChI InChI=1S/C15H17ClN4O3S2/c1-15(2)13(21)20(11-5-4-10(9-17)12(16)8-11)14(24)19(15)6-3-7-25(18,22)23/h4-5,8H,3,6-7H2,1-2H3,(H2,18,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days				Bioorg Med Chem 18: 3159-68 (2010) Article DOI: 10.1016/j.bmc.2010.03.036 BindingDB Entry DOI: 10.7270/Q2DJ5GK5
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50537917 (CHEMBL4648389) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(C)cc1Cl |TLB:12:13:17:10.11.16,12:11:8.13.14:17,7:8:10.12.11:14.15.17,7:8:17:10.11.16,THB:16:11:8:14.15.17,16:15:8:10.12.11,(36.44,-11.66,;36.42,-13.2,;37.73,-13.98,;37.71,-15.52,;39.04,-16.3,;40.38,-15.54,;40.39,-14,;41.71,-16.33,;43.05,-15.57,;44.8,-15.61,;45.32,-16.94,;46.51,-17.76,;44.88,-17.85,;44.36,-16.42,;45.55,-15.36,;47.17,-15.32,;47.67,-16.75,;45.91,-14.62,;48.5,-14.54,;49.84,-15.3,;48.49,-13,;36.38,-16.28,;37.14,-17.61,;35.61,-17.61,;35.05,-15.49,;35.07,-13.95,;33.72,-16.25,;33.7,-17.78,;35.03,-18.57,;32.37,-18.54,;31.03,-17.76,;29.69,-18.51,;31.05,-16.22,;32.39,-15.46,;32.41,-13.92,)| Show InChI InChI=1S/C24H32Cl2N4O4S/c1-13-3-18(25)22(19(26)4-13)30-11-14(2)10-29(35(30,33)34)12-20(31)28-21-16-5-15-6-17(21)9-24(7-15,8-16)23(27)32/h3-4,14-17,21H,5-12H2,1-2H3,(H2,27,32)(H,28,31)	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
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50219121 (AVVYPWT | CHEMBL238310) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(O)=O Show InChI InChI=1S/C42H58N8O10/c1-21(2)33(48-40(57)34(22(3)4)47-36(53)23(5)43)39(56)46-31(18-25-13-15-27(52)16-14-25)41(58)50-17-9-12-32(50)38(55)45-30(37(54)49-35(24(6)51)42(59)60)19-26-20-44-29-11-8-7-10-28(26)29/h7-8,10-11,13-16,20-24,30-35,44,51-52H,9,12,17-19,43H2,1-6H3,(H,45,55)(H,46,56)(H,47,53)(H,48,57)(H,49,54)(H,59,60)/t23-,24+,30-,31-,32-,33-,34-,35-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14.3	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current by two electrode voltage cl...				J Med Chem 50: 4543-7 (2007) Article DOI: 10.1021/jm070114m BindingDB Entry DOI: 10.7270/Q25X29QC
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50317664 (2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-thi...) Show SMILES CN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C14H12F3N3OS/c1-13(2)11(21)20(12(22)19(13)3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Displacement of [3H]mibolerone from human AR expressed in CHO-K1 cells after 2 hrs by scintillation counting				Bioorg Med Chem 18: 3159-68 (2010) Article DOI: 10.1016/j.bmc.2010.03.036 BindingDB Entry DOI: 10.7270/Q2DJ5GK5
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50537920 (CHEMBL4632806) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1ccccn1 |TLB:12:13:17:10.11.16,12:11:8.13.14:17,7:8:10.12.11:14.15.17,7:8:17:10.11.16,THB:16:11:8:14.15.17,16:15:8:10.12.11,(34.51,-25.75,;34.49,-27.29,;35.81,-28.07,;35.79,-29.61,;37.12,-30.39,;38.46,-29.63,;38.48,-28.09,;39.79,-30.42,;41.13,-29.66,;42.89,-29.7,;43.41,-31.03,;44.6,-31.85,;42.96,-31.95,;42.45,-30.51,;43.63,-29.45,;45.26,-29.41,;45.76,-30.84,;44,-28.71,;46.59,-28.63,;47.93,-29.39,;46.58,-27.09,;34.46,-30.37,;35.22,-31.7,;33.69,-31.7,;33.13,-29.58,;33.15,-28.04,;31.79,-30.34,;31.78,-31.88,;30.44,-32.64,;29.11,-31.85,;29.13,-30.31,;30.47,-29.55,)| Show InChI InChI=1S/C22H31N5O4S/c1-14-11-26(32(30,31)27(12-14)18-4-2-3-5-24-18)13-19(28)25-20-16-6-15-7-17(20)10-22(8-15,9-16)21(23)29/h2-5,14-17,20H,6-13H2,1H3,(H2,23,29)(H,25,28)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50317655 (3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...) Show SMILES CC1(C)N(CCCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C16H17F3N4O3S2/c1-15(2)13(24)23(14(27)22(15)6-3-7-28(21,25)26)11-5-4-10(9-20)12(8-11)16(17,18)19/h4-5,8H,3,6-7H2,1-2H3,(H2,21,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days				Bioorg Med Chem 18: 3159-68 (2010) Article DOI: 10.1016/j.bmc.2010.03.036 BindingDB Entry DOI: 10.7270/Q2DJ5GK5
					More data for this Ligand-Target Pair
P2X purinoceptor 1 (Mus musculus)	BDBM50102295 (4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...) Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:5.5| Show InChI InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology (GIST) Curated by ChEMBL					Assay Description Antagonist activity at recombinant mouse P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated fo...				Eur J Med Chem 70: 811-30 (2013) Article DOI: 10.1016/j.ejmech.2013.10.026 BindingDB Entry DOI: 10.7270/Q2M61MQH
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50317656 (3-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...) Show SMILES CNS(=O)(=O)CCCN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C17H19F3N4O3S2/c1-16(2)14(25)24(15(28)23(16)7-4-8-29(26,27)22-3)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,22H,4,7-8H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days				Bioorg Med Chem 18: 3159-68 (2010) Article DOI: 10.1016/j.bmc.2010.03.036 BindingDB Entry DOI: 10.7270/Q2DJ5GK5
					More data for this Ligand-Target Pair
P2X purinoceptor 1 (Mus musculus)	BDBM50064800 (2-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...) Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:4.3| Show InChI InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50219123 (CHEMBL395723 | LAVYPWT) Show SMILES CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(O)=O Show InChI InChI=1S/C43H60N8O10/c1-22(2)18-30(44)38(55)46-24(5)37(54)49-35(23(3)4)41(58)48-33(19-26-13-15-28(53)16-14-26)42(59)51-17-9-12-34(51)40(57)47-32(39(56)50-36(25(6)52)43(60)61)20-27-21-45-31-11-8-7-10-29(27)31/h7-8,10-11,13-16,21-25,30,32-36,45,52-53H,9,12,17-20,44H2,1-6H3,(H,46,55)(H,47,57)(H,48,58)(H,49,54)(H,50,56)(H,60,61)/t24-,25+,30-,32-,33-,34-,35-,36-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32.4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current by two electrode voltage cl...				J Med Chem 50: 4543-7 (2007) Article DOI: 10.1021/jm070114m BindingDB Entry DOI: 10.7270/Q25X29QC
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM86478 (A-317491) Show SMILES OC(=O)c1cc(C(O)=O)c(cc1C(O)=O)C(=O)N(Cc1cccc(Oc2ccccc2)c1)[C@H]1CCCc2ccccc12 Show InChI InChI=1S/C33H27NO8/c35-30(25-17-27(32(38)39)28(33(40)41)18-26(25)31(36)37)34(29-15-7-10-21-9-4-5-14-24(21)29)19-20-8-6-13-23(16-20)42-22-11-2-1-3-12-22/h1-6,8-9,11-14,16-18,29H,7,10,15,19H2,(H,36,37)(H,38,39)(H,40,41)/t29-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology (GIST) Curated by ChEMBL					Assay Description Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated fo...				Eur J Med Chem 70: 811-30 (2013) Article DOI: 10.1016/j.ejmech.2013.10.026 BindingDB Entry DOI: 10.7270/Q2M61MQH
					More data for this Ligand-Target Pair				3D Structure (crystal)
P2X purinoceptor 1 (RAT)	BDBM50102295 (4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonooxymethy...) Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(COP(O)(O)=O)c(C=O)c1O |w:5.5| Show InChI InChI=1S/C15H14N3O8P/c1-8-13(20)11(6-19)12(7-26-27(23,24)25)14(16-8)18-17-10-4-2-9(3-5-10)15(21)22/h2-6,20H,7H2,1H3,(H,21,22)(H2,23,24,25)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology (GIST) Curated by ChEMBL					Assay Description Antagonist activity at recombinant rat P2X1 receptor expressed in Xenopus oocytes assessed as ion flux stimulation				Eur J Med Chem 70: 811-30 (2013) Article DOI: 10.1016/j.ejmech.2013.10.026 BindingDB Entry DOI: 10.7270/Q2M61MQH
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Homo sapiens (Human))	BDBM50537916 (CHEMBL4646414) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(cc1Cl)-c1ccco1 |TLB:12:13:17:10.11.16,12:11:8.13.14:17,7:8:10.12.11:14.15.17,7:8:17:10.11.16,THB:16:11:8:14.15.17,16:15:8:10.12.11,(12.15,-11.25,;12.13,-12.79,;13.45,-13.57,;13.43,-15.11,;14.76,-15.89,;16.1,-15.13,;16.11,-13.59,;17.42,-15.91,;18.76,-15.16,;20.52,-15.2,;21.04,-16.53,;22.23,-17.35,;20.59,-17.44,;20.08,-16.01,;21.26,-14.94,;22.89,-14.9,;23.38,-16.34,;21.63,-14.21,;24.21,-14.12,;25.55,-14.89,;24.2,-12.58,;12.09,-15.87,;12.86,-17.2,;11.32,-17.19,;10.77,-15.08,;10.79,-13.54,;9.43,-15.84,;9.42,-17.37,;10.75,-18.15,;8.08,-18.13,;6.75,-17.34,;6.77,-15.8,;8.11,-15.05,;8.13,-13.51,;5.4,-18.1,;5.22,-19.63,;3.71,-19.93,;2.96,-18.59,;4,-17.46,)| Show InChI InChI=1S/C27H32Cl2N4O5S/c1-15-12-32(14-23(34)31-24-18-5-16-6-19(24)11-27(9-16,10-18)26(30)35)39(36,37)33(13-15)25-20(28)7-17(8-21(25)29)22-3-2-4-38-22/h2-4,7-8,15-16,18-19,24H,5-6,9-14H2,1H3,(H2,30,35)(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	49	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50317660 (3-[3-(4-Cyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2...) Show SMILES Cc1cc(ccc1C#N)N1C(=S)N(CCCS(N)(=O)=O)C(C)(C)C1=O Show InChI InChI=1S/C16H20N4O3S2/c1-11-9-13(6-5-12(11)10-17)20-14(21)16(2,3)19(15(20)24)7-4-8-25(18,22)23/h5-6,9H,4,7-8H2,1-3H3,(H2,18,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days				Bioorg Med Chem 18: 3159-68 (2010) Article DOI: 10.1016/j.bmc.2010.03.036 BindingDB Entry DOI: 10.7270/Q2DJ5GK5
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50317652 (4-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...) Show SMILES CC1(C)N(CCCC(N)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C17H17F3N4O2S/c1-16(2)14(26)24(15(27)23(16)7-3-4-13(22)25)11-6-5-10(9-21)12(8-11)17(18,19)20/h5-6,8H,3-4,7H2,1-2H3,(H2,22,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	55	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days				Bioorg Med Chem 18: 3159-68 (2010) Article DOI: 10.1016/j.bmc.2010.03.036 BindingDB Entry DOI: 10.7270/Q2DJ5GK5
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50444434 (CHEMBL3091630) Show SMILES Cc1nc(Cc2cccc(Oc3ccccc3)c2)c(\C=C\C(O)=O)c(C=O)c1O Show InChI InChI=1S/C23H19NO5/c1-15-23(28)20(14-25)19(10-11-22(26)27)21(24-15)13-16-6-5-9-18(12-16)29-17-7-3-2-4-8-17/h2-12,14,28H,13H2,1H3,(H,26,27)/b11-10+	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology (GIST) Curated by ChEMBL					Assay Description Antagonist activity at recombinant human P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current preincubated fo...				Eur J Med Chem 70: 811-30 (2013) Article DOI: 10.1016/j.ejmech.2013.10.026 BindingDB Entry DOI: 10.7270/Q2M61MQH
					More data for this Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1 (Mus musculus (mouse))	BDBM50537916 (CHEMBL4646414) Show SMILES CC1CN(CC(=O)NC2C3CC4CC2CC(C4)(C3)C(N)=O)S(=O)(=O)N(C1)c1c(Cl)cc(cc1Cl)-c1ccco1 |TLB:12:13:17:10.11.16,12:11:8.13.14:17,7:8:10.12.11:14.15.17,7:8:17:10.11.16,THB:16:11:8:14.15.17,16:15:8:10.12.11,(12.15,-11.25,;12.13,-12.79,;13.45,-13.57,;13.43,-15.11,;14.76,-15.89,;16.1,-15.13,;16.11,-13.59,;17.42,-15.91,;18.76,-15.16,;20.52,-15.2,;21.04,-16.53,;22.23,-17.35,;20.59,-17.44,;20.08,-16.01,;21.26,-14.94,;22.89,-14.9,;23.38,-16.34,;21.63,-14.21,;24.21,-14.12,;25.55,-14.89,;24.2,-12.58,;12.09,-15.87,;12.86,-17.2,;11.32,-17.19,;10.77,-15.08,;10.79,-13.54,;9.43,-15.84,;9.42,-17.37,;10.75,-18.15,;8.08,-18.13,;6.75,-17.34,;6.77,-15.8,;8.11,-15.05,;8.13,-13.51,;5.4,-18.1,;5.22,-19.63,;3.71,-19.93,;2.96,-18.59,;4,-17.46,)| Show InChI InChI=1S/C27H32Cl2N4O5S/c1-15-12-32(14-23(34)31-24-18-5-16-6-19(24)11-27(9-16,10-18)26(30)35)39(36,37)33(13-15)25-20(28)7-17(8-21(25)29)22-3-2-4-38-22/h2-4,7-8,15-16,18-19,24H,5-6,9-14H2,1H3,(H2,30,35)(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Korea Research Institute of Chemical Technology Curated by ChEMBL					Assay Description Inhibition of mouse 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2019.126787 BindingDB Entry DOI: 10.7270/Q2TX3JWS
					More data for this Ligand-Target Pair
P2X purinoceptor 1 (Mus musculus)	BDBM50433072 (CHEMBL2376126) Show SMILES Cc1nc(N=Nc2cc(ccc2S(O)(=O)=O)S(O)(=O)=O)c(CCC(O)=O)c(C=O)c1O |w:4.3| Show InChI InChI=1S/C16H15N3O10S2/c1-8-15(23)11(7-20)10(3-5-14(21)22)16(17-8)19-18-12-6-9(30(24,25)26)2-4-13(12)31(27,28)29/h2,4,6-7,23H,3,5H2,1H3,(H,21,22)(H,24,25,26)(H,27,28,29)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	71	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at mouse recombinant P2X1 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM50317658 (2-[3-(4-Cyano-3-trifluoromethylphenyl)-5,5-dimethy...) Show SMILES CC1(C)N(CCS(N)(=O)=O)C(=S)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F Show InChI InChI=1S/C15H15F3N4O3S2/c1-14(2)12(23)22(13(26)21(14)5-6-27(20,24)25)10-4-3-9(8-19)11(7-10)15(16,17)18/h3-4,7H,5-6H2,1-2H3,(H2,20,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	79	n/a	n/a	n/a	n/a	n/a	n/a
Chugai Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Antagonist activity at AR in bicalutamide-resistant human LNCAP cells assessed as effect on cell proliferation after 6 days				Bioorg Med Chem 18: 3159-68 (2010) Article DOI: 10.1016/j.bmc.2010.03.036 BindingDB Entry DOI: 10.7270/Q2DJ5GK5
					More data for this Ligand-Target Pair
P2X purinoceptor 3 (Homo sapiens (Human))	BDBM50433071 (CHEMBL2376118) Show SMILES Cc1nc(N=Nc2ccc(cc2)C(O)=O)c(CCC(O)=O)c(C=O)c1O |w:4.3| Show InChI InChI=1S/C17H15N3O6/c1-9-15(24)13(8-21)12(6-7-14(22)23)16(18-9)20-19-11-4-2-10(3-5-11)17(25)26/h2-5,8,24H,6-7H2,1H3,(H,22,23)(H,25,26)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Gwangju Institute of Science and Technology Curated by ChEMBL					Assay Description Antagonist activity at human recombinant P2X3 receptor expressed in Xenopus oocytes assessed as inhibition of ATP-induced ion current incubated for 2...				Bioorg Med Chem 21: 2643-50 (2013) Article DOI: 10.1016/j.bmc.2013.01.073 BindingDB Entry DOI: 10.7270/Q2DF6SK7
					More data for this Ligand-Target Pair

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