Compile Data Set for Download or QSAR

Found 222 hits with Last Name = 'schmidt' and Initial = 'jm'   

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
Estrogen receptor beta (Homo sapiens (Human))	BDBM20608 (4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...) Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM20608 (4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...) Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM20625 (4-[(3E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol | ...) Show SMILES CC\C(=C(\CC)c1ccc(O)cc1)c1ccc(O)cc1 Show InChI InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	0.630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50169743 ((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...) Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r| Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.04	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50169743 ((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...) Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r| Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	1.39	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50292348 (CHEMBL501262 | bryostatin 10) Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C/C(=O)OC)[C@@H](C)O |r,t:46| Show InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17+/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Displacement of [3H]PDBu form PKCalpha				J Nat Prod 59: 286-9 (1997) Article DOI: 10.1021/np960100b BindingDB Entry DOI: 10.7270/Q2FQ9WNK
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50292349 (CHEMBL505767 | bryostatin 18) Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C\[C@@H](C1)O2)=C\C(=O)OC)[C@@H](C)O |r,t:46| Show InChI InChI=1S/C42H64O15/c1-24(43)32-20-29-15-26(17-35(46)52-10)22-41(49,56-29)39(5,6)12-11-28-13-25(16-34(45)51-9)14-31(53-28)23-42(50)40(7,8)33(55-37(48)38(2,3)4)21-30(57-42)18-27(44)19-36(47)54-32/h11-12,16-17,24,27-33,43-44,49-50H,13-15,18-23H2,1-10H3/b12-11+,25-16+,26-17-/t24-,27-,28+,29+,30-,31+,32-,33+,41-,42+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Displacement of [3H]PDBu form PKCalpha				J Nat Prod 59: 286-9 (1997) Article DOI: 10.1021/np960100b BindingDB Entry DOI: 10.7270/Q2FQ9WNK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50126767 (7-Ethyl-4-methyl-9-[4-(2-piperidin-1-yl-ethoxy)-ph...) Show SMILES CCc1ccc-2c(c1)C(Cc1cc(O)cc(C)c-21)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C30H35NO2/c1-3-22-7-12-27-29(18-22)28(20-24-19-25(32)17-21(2)30(24)27)23-8-10-26(11-9-23)33-16-15-31-13-5-4-6-14-31/h7-12,17-19,28,32H,3-6,13-16,20H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	8.69	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL 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
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	66	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50292351 (CHEMBL509516 | bryostatin 16) Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C/C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O |r,c:43,t:50| Show InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18+/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	118	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Displacement of [3H]PDBu form PKCalpha				J Nat Prod 59: 286-9 (1997) Article DOI: 10.1021/np960100b BindingDB Entry DOI: 10.7270/Q2FQ9WNK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50126766 (7-(1-Hydroxy-ethyl)-4-methyl-9-[4-(2-piperidin-1-y...) Show SMILES CC(O)c1ccc2c(c1)c(cc1cc(O)cc(C)c21)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C30H33NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,21,32-33H,3-5,12-15H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50126772 (7-Isopropenyl-4-methyl-9-[4-(2-piperidin-1-yl-etho...) Show SMILES CC(=C)c1ccc2c(c1)c(cc1cc(O)cc(C)c21)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C31H33NO2/c1-21(2)24-9-12-28-30(19-24)29(20-25-18-26(33)17-22(3)31(25)28)23-7-10-27(11-8-23)34-16-15-32-13-5-4-6-14-32/h7-12,17-20,33H,1,4-6,13-16H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	180	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Protein kinase C alpha type (Homo sapiens (Human))	BDBM50292350 (CHEMBL452391 | bryostatin 17 | delta 19,20-bryosta...) Show SMILES COC(=O)\C=C1\C[C@H]2C[C@]3(O)O[C@@H](C[C@H](OC(=O)C(C)(C)C)C3(C)C)C[C@@H](O)CC(=O)O[C@H](C[C@@H]3C\C(=C\C(=O)OC)C=C(O3)C(C)(C)\C=C\[C@@H](C1)O2)[C@@H](C)O |r,c:43,t:50| Show InChI InChI=1S/C42H62O14/c1-24(43)32-21-29-14-26(18-36(46)51-10)16-33(53-29)40(5,6)12-11-28-13-25(17-35(45)50-9)15-31(52-28)23-42(49)41(7,8)34(55-38(48)39(2,3)4)22-30(56-42)19-27(44)20-37(47)54-32/h11-12,16-18,24,27-32,34,43-44,49H,13-15,19-23H2,1-10H3/b12-11+,25-17+,26-18-/t24-,27-,28+,29+,30-,31+,32-,34+,42+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	188	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Arizona State University Curated by ChEMBL					Assay Description Displacement of [3H]PDBu form PKCalpha				J Nat Prod 59: 286-9 (1997) Article DOI: 10.1021/np960100b BindingDB Entry DOI: 10.7270/Q2FQ9WNK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50126767 (7-Ethyl-4-methyl-9-[4-(2-piperidin-1-yl-ethoxy)-ph...) Show SMILES CCc1ccc-2c(c1)C(Cc1cc(O)cc(C)c-21)c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C30H35NO2/c1-3-22-7-12-27-29(18-22)28(20-24-19-25(32)17-21(2)30(24)27)23-8-10-26(11-9-23)33-16-15-31-13-5-4-6-14-31/h7-12,17-19,28,32H,3-6,13-16,20H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50126766 (7-(1-Hydroxy-ethyl)-4-methyl-9-[4-(2-piperidin-1-y...) Show SMILES CC(O)c1ccc2c(c1)c(cc1cc(O)cc(C)c21)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C30H33NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,21,32-33H,3-5,12-15H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50126770 (7-(1,2-Dimethyl-propenyl)-4-methyl-9-[4-(2-piperid...) Show SMILES [#6]\[#6](-[#6])=[#6](\[#6])-c1ccc2c(c1)c(cc1cc(-[#8])cc(-[#6])c21)-c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1 Show InChI InChI=1S/C33H37NO2/c1-22(2)24(4)26-10-13-30-32(20-26)31(21-27-19-28(35)18-23(3)33(27)30)25-8-11-29(12-9-25)36-17-16-34-14-6-5-7-15-34/h8-13,18-21,35H,5-7,14-17H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50126770 (7-(1,2-Dimethyl-propenyl)-4-methyl-9-[4-(2-piperid...) Show SMILES [#6]\[#6](-[#6])=[#6](\[#6])-c1ccc2c(c1)c(cc1cc(-[#8])cc(-[#6])c21)-c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1 Show InChI InChI=1S/C33H37NO2/c1-22(2)24(4)26-10-13-30-32(20-26)31(21-27-19-28(35)18-23(3)33(27)30)25-8-11-29(12-9-25)36-17-16-34-14-6-5-7-15-34/h8-13,18-21,35H,5-7,14-17H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	210	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50126772 (7-Isopropenyl-4-methyl-9-[4-(2-piperidin-1-yl-etho...) Show SMILES CC(=C)c1ccc2c(c1)c(cc1cc(O)cc(C)c21)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C31H33NO2/c1-21(2)24-9-12-28-30(19-24)29(20-25-18-26(33)17-22(3)31(25)28)23-7-10-27(11-8-23)34-16-15-32-13-5-4-6-14-32/h7-12,17-20,33H,1,4-6,13-16H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50126768 (1-{7-Hydroxy-5-methyl-10-[4-(2-piperidin-1-yl-etho...) Show SMILES CC(C)C(=O)c1ccc2c(c1)c(cc1cc(O)cc(C)c21)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C32H35NO3/c1-21(2)32(35)24-9-12-28-30(19-24)29(20-25-18-26(34)17-22(3)31(25)28)23-7-10-27(11-8-23)36-16-15-33-13-5-4-6-14-33/h7-12,17-21,34H,4-6,13-16H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	490	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin D (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50126771 (1-{7-Hydroxy-5-methyl-10-[4-(2-piperidin-1-yl-etho...) Show SMILES CC(=O)c1ccc2c(c1)c(cc1cc(O)cc(C)c21)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C30H31NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,33H,3-5,12-15H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50126771 (1-{7-Hydroxy-5-methyl-10-[4-(2-piperidin-1-yl-etho...) Show SMILES CC(=O)c1ccc2c(c1)c(cc1cc(O)cc(C)c21)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C30H31NO3/c1-20-16-25(33)17-24-19-28(29-18-23(21(2)32)8-11-27(29)30(20)24)22-6-9-26(10-7-22)34-15-14-31-12-4-3-5-13-31/h6-11,16-19,33H,3-5,12-15H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor alpha				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50126768 (1-{7-Hydroxy-5-methyl-10-[4-(2-piperidin-1-yl-etho...) Show SMILES CC(C)C(=O)c1ccc2c(c1)c(cc1cc(O)cc(C)c21)-c1ccc(OCCN2CCCCC2)cc1 Show InChI InChI=1S/C32H35NO3/c1-21(2)32(35)24-9-12-28-30(19-24)29(20-25-18-26(34)17-22(3)31(25)28)23-7-10-27(11-8-23)36-16-15-33-13-5-4-6-14-33/h7-12,17-21,34H,4-6,13-16H2,1-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SignalGene Inc. Curated by ChEMBL					Assay Description In vitro displacement of 0.5 nM [3H]17-beta-estradiol from human Estrogen receptor beta				J Med Chem 46: 1408-18 (2003) Article DOI: 10.1021/jm020536q BindingDB Entry DOI: 10.7270/Q20R9Q5J
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50267297 (CHEMBL507731 | Methyl (S)-1-((2S,4S,5S)-5-((S)-2-(...) Show SMILES COC(=O)N[C@H](C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C47H60N6O6/c1-46(2,3)40(51-44(57)59-7)42(55)49-36(28-33-21-23-35(24-22-33)37-20-14-15-25-48-37)30-39(54)38(29-32-16-10-8-11-17-32)50-43(56)41(47(4,5)6)53-27-26-52(45(53)58)31-34-18-12-9-13-19-34/h8-25,36,38-41,54H,26-31H2,1-7H3,(H,49,55)(H,50,56)(H,51,57)/t36-,38-,39-,40+,41+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of cathepsin D (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM50267295 (CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...) Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C |r| Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				J Med Chem 52: 2571-86 (2009) Article DOI: 10.1021/jm900044w BindingDB Entry DOI: 10.7270/Q2G160Q0
					More data for this Ligand-Target Pair
Glucocorticoid receptor (RAT)	BDBM19235 (2-{5-[4-({[(2,4-difluorophenyl)methyl](3-methanesu...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27F3N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(31)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(32)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM19234 (4-{4-[3-(4-{[benzyl(3-methanesulfonamido-2-methylp...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(O)=O)c2)cc1 Show InChI InChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)14-7-15-34(27)39(25-28-10-4-3-5-11-28)26-29-18-20-30(21-19-29)46-32-13-6-12-31(24-32)45-23-9-16-35(40)37-22-8-17-36(41)42/h3-7,10-15,18-21,24,38H,8-9,16-17,22-23,25-26H2,1-2H3,(H,37,40)(H,41,42)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	86	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the 3(H)-dexamethasone from the receptor an IC50 value (the concentration required to inhibit 50% of the binding of 3(...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (RAT)	BDBM19234 (4-{4-[3-(4-{[benzyl(3-methanesulfonamido-2-methylp...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(O)=O)c2)cc1 Show InChI InChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)14-7-15-34(27)39(25-28-10-4-3-5-11-28)26-29-18-20-30(21-19-29)46-32-13-6-12-31(24-32)45-23-9-16-35(40)37-22-8-17-36(41)42/h3-7,10-15,18-21,24,38H,8-9,16-17,22-23,25-26H2,1-2H3,(H,37,40)(H,41,42)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM18627 ((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20| Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	1.10	n/a	4.80	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the 3(H)-dexamethasone from the receptor an IC50 value (the concentration required to inhibit 50% of the binding of 3(...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glucocorticoid receptor (RAT)	BDBM18627 ((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20| Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glucocorticoid receptor (Homo sapiens (Human))	BDBM19236 (2-{2-bromo-5-[4-({[(2,4-difluorophenyl)methyl](3-m...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Br)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27BrF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	330	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the 3(H)-dexamethasone from the receptor an IC50 value (the concentration required to inhibit 50% of the binding of 3(...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (RAT)	BDBM19238 (2-{2-chloro-5-[4-({[(2,4-difluorophenyl)methyl](3-...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27ClF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (RAT)	BDBM19237 (2-[4-(4-{[benzyl(3-methanesulfonamido-2-methylphen...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(O)=O)cc2)cc1 Show InChI InChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)9-6-10-29(22)32(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)38-27-17-15-25(16-18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (RAT)	BDBM19233 ((2R,10S,11S,14S,15S)-14-hydroxy-15-methyl-2-[(4-me...) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)CC[C@]12Cc1ccc(C)cc1 |r,c:13,t:20| Show InChI InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24-,25-,27-,28+,29-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM19233 ((2R,10S,11S,14S,15S)-14-hydroxy-15-methyl-2-[(4-me...) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)CC[C@]12Cc1ccc(C)cc1 |r,c:13,t:20| Show InChI InChI=1S/C29H34O2/c1-4-14-29(31)17-13-25-24-10-9-22-18-23(30)11-16-28(22,26(24)12-15-27(25,29)3)19-21-7-5-20(2)6-8-21/h5-8,12,18,24-25,31H,9-11,13,15-17,19H2,1-3H3/t24-,25-,27-,28+,29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	43	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the 3(H)-dexamethasone from the receptor an IC50 value (the concentration required to inhibit 50% of the binding of 3(...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM19238 (2-{2-chloro-5-[4-({[(2,4-difluorophenyl)methyl](3-...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27ClF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	500	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the 3(H)-dexamethasone from the receptor an IC50 value (the concentration required to inhibit 50% of the binding of 3(...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Progesterone receptor (Homo sapiens (Human))	BDBM18627 ((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20| Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glucocorticoid receptor (Homo sapiens (Human))	BDBM19235 (2-{5-[4-({[(2,4-difluorophenyl)methyl](3-methanesu...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27F3N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(31)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(32)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	440	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the 3(H)-dexamethasone from the receptor an IC50 value (the concentration required to inhibit 50% of the binding of 3(...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Glucocorticoid receptor (Homo sapiens (Human))	BDBM19237 (2-[4-(4-{[benzyl(3-methanesulfonamido-2-methylphen...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(O)=O)cc2)cc1 Show InChI InChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)9-6-10-29(22)32(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)38-27-17-15-25(16-18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40	n/a	255	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the 3(H)-dexamethasone from the receptor an IC50 value (the concentration required to inhibit 50% of the binding of 3(...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Androgen receptor (Homo sapiens (Human))	BDBM18627 ((10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]...) Show SMILES [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@@H](C1=C3CCC(=O)C=C3CC[C@@]21[H])c1ccc(cc1)N(C)C |r,c:14,20| Show InChI InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	8.80	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM19234 (4-{4-[3-(4-{[benzyl(3-methanesulfonamido-2-methylp...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(O)=O)c2)cc1 Show InChI InChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)14-7-15-34(27)39(25-28-10-4-3-5-11-28)26-29-18-20-30(21-19-29)46-32-13-6-12-31(24-32)45-23-9-16-35(40)37-22-8-17-36(41)42/h3-7,10-15,18-21,24,38H,8-9,16-17,22-23,25-26H2,1-2H3,(H,37,40)(H,41,42)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Progesterone receptor (Homo sapiens (Human))	BDBM19236 (2-{2-bromo-5-[4-({[(2,4-difluorophenyl)methyl](3-m...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Br)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27BrF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Progesterone receptor (Homo sapiens (Human))	BDBM19238 (2-{2-chloro-5-[4-({[(2,4-difluorophenyl)methyl](3-...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27ClF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Progesterone receptor (Homo sapiens (Human))	BDBM19235 (2-{5-[4-({[(2,4-difluorophenyl)methyl](3-methanesu...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27F3N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(31)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(32)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Progesterone receptor (Homo sapiens (Human))	BDBM19234 (4-{4-[3-(4-{[benzyl(3-methanesulfonamido-2-methylp...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(O)=O)c2)cc1 Show InChI InChI=1S/C36H41N3O7S/c1-27-33(38-47(2,43)44)14-7-15-34(27)39(25-28-10-4-3-5-11-28)26-29-18-20-30(21-19-29)46-32-13-6-12-31(24-32)45-23-9-16-35(40)37-22-8-17-36(41)42/h3-7,10-15,18-21,24,38H,8-9,16-17,22-23,25-26H2,1-2H3,(H,37,40)(H,41,42)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM19237 (2-[4-(4-{[benzyl(3-methanesulfonamido-2-methylphen...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(O)=O)cc2)cc1 Show InChI InChI=1S/C30H30N2O6S/c1-22-28(31-39(2,35)36)9-6-10-29(22)32(19-23-7-4-3-5-8-23)20-24-11-13-26(14-12-24)38-27-17-15-25(16-18-27)37-21-30(33)34/h3-18,31H,19-21H2,1-2H3,(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair
Mineralocorticoid receptor (Homo sapiens (Human))	BDBM19238 (2-{2-chloro-5-[4-({[(2,4-difluorophenyl)methyl](3-...) Show SMILES Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(O)=O)c2)cc1)Cc1ccc(F)cc1F Show InChI InChI=1S/C30H27ClF2N2O6S/c1-19-27(34-42(2,38)39)4-3-5-28(19)35(17-21-8-9-22(32)14-26(21)33)16-20-6-10-23(11-7-20)41-24-12-13-25(31)29(15-24)40-18-30(36)37/h3-15,34H,16-18H2,1-2H3,(H,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	8.0	4
Abbott Laboratories					Assay Description For compounds able to displace the radiolabeled ligand (competitor) from the receptor an IC50 value (the concentration required to inhibit 50% of the...				J Med Chem 48: 5295-304 (2005) Article DOI: 10.1021/jm050205o BindingDB Entry DOI: 10.7270/Q21C1V5P
					More data for this Ligand-Target Pair

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