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PubMed code 17656319

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Progesterone receptor


(Homo sapiens (Human))		BDBM8903
PNG
((1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltet...)
Show SMILES [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20|
Show InChI InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
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n/an/a 1.60n/an/an/an/an/a22



Northwestern University



Assay Description
Competitive binding assay were performed using increasing dose of the contrast agents and fluorescently labeled progesterone as the competitor.

Chem Biol 14: 824-34 (2007)


Article DOI: 10.1016/j.chembiol.2007.06.006
BindingDB Entry DOI: 10.7270/Q2HM56WH
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM68290
PNG
(RU486)
Show SMILES CC#C[C@]1(C)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](C[C@]12C)c1ccc(cc1)N(C)C |r,c:18,t:11|
Show InChI InChI=1S/C30H37NO/c1-6-16-29(2)17-15-27-25-13-9-21-18-23(32)12-14-24(21)28(25)26(19-30(27,29)3)20-7-10-22(11-8-20)31(4)5/h7-8,10-11,18,25-27H,9,12-15,17,19H2,1-5H3/t25?,26-,27?,29-,30+/m1/s1
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n/an/a 22n/an/an/an/an/a22



Northwestern University



Assay Description
Competitive binding assay were performed using increasing dose of the contrast agents and fluorescently labeled progesterone as the competitor.

Chem Biol 14: 824-34 (2007)


Article DOI: 10.1016/j.chembiol.2007.06.006
BindingDB Entry DOI: 10.7270/Q2HM56WH
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM68291
PNG
(Steroid-Gd (III) conjugate, 1)
Show SMILES C1[N+]23CC[N+]45CC[N+]6(CC([C@@H]7[C@]8(C)C(CC7)C7C([C@@]9(C(CC7)=CC(CC9)=O)C)CC8)=O)[Gd-4]242([N+](CC6)(CC(O2)=O)C1)(OC(C5)=O)OC(=O)C3 |r,c:23|
Show InChI InChI=1S/C35H54N4O8.Gd/c1-34-9-7-25(40)19-24(34)3-4-26-27-5-6-29(35(27,2)10-8-28(26)34)30(41)20-36-11-13-37(21-31(42)43)15-17-39(23-33(46)47)18-16-38(14-12-36)22-32(44)45;/h19,26-29H,3-18,20-23H2,1-2H3,(H,42,43)(H,44,45)(H,46,47);/q;+3/p-3/t26?,27?,28?,29-,34+,35+;/m1./s1
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n/an/a 96n/an/an/an/an/a22



Northwestern University



Assay Description
Competitive binding assay were performed using increasing dose of the contrast agents and fluorescently labeled progesterone as the competitor.

Chem Biol 14: 824-34 (2007)


Article DOI: 10.1016/j.chembiol.2007.06.006
BindingDB Entry DOI: 10.7270/Q2HM56WH
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM68288
PNG
(Steroid-Gd (III) conjugate, 2)
Show SMILES C1C[N+]23CC(O[Gd-4]22456OC(C[N+]12CC[N+]4(CCCCCCOCC([C@@H]1[C@]2(CCC4[C@@]7(C)CCC(=O)C=C7CCC4C2CC1)C)=O)CC[N+]5(CC3)CC(O6)=O)=O)=O |r,c:38|
Show InChI InChI=1S/C41H66N4O9.Gd/c1-40-13-11-31(46)25-30(40)7-8-32-33-9-10-35(41(33,2)14-12-34(32)40)36(47)29-54-24-6-4-3-5-15-42-16-18-43(26-37(48)49)20-22-45(28-39(52)53)23-21-44(19-17-42)27-38(50)51;/h25,32-35H,3-24,26-29H2,1-2H3,(H,48,49)(H,50,51)(H,52,53);/q;+3/p-3/t32?,33?,34?,35-,40+,41+;/m1./s1
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n/an/a 460n/an/an/an/an/a22



Northwestern University



Assay Description
Competitive binding assay were performed using increasing dose of the contrast agents and fluorescently labeled progesterone as the competitor.

Chem Biol 14: 824-34 (2007)


Article DOI: 10.1016/j.chembiol.2007.06.006
BindingDB Entry DOI: 10.7270/Q2HM56WH
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM68289
PNG
(Steroid-Gd (III) conjugate, 3)
Show SMILES [Gd-5]1234567[N+]8(CC(Cc9ccc(cc9)NC(=S)NCCCCCCOCC([C@@H]9[C@]%10(CCC%11C(CCC%12=CC(CC[C@]%11%12C)=O)C%10CC9)C)=O)[N+]1(CC(O2)=O)CC[N+]3(CC(O4)=O)CC[N+]5(CC8)CC(O6)=O)CC(O7)=O |r,t:33|
Show InChI InChI=1S/C51H76N6O11S.Gd/c1-50-17-15-39(58)28-36(50)9-12-40-41-13-14-43(51(41,2)18-16-42(40)50)44(59)34-68-26-6-4-3-5-19-52-49(69)53-37-10-7-35(8-11-37)27-38-29-56(32-47(64)65)23-22-54(30-45(60)61)20-21-55(31-46(62)63)24-25-57(38)33-48(66)67;/h7-8,10-11,28,38,40-43H,3-6,9,12-27,29-34H2,1-2H3,(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H2,52,53,69);/q;+3/p-4/t38?,40?,41?,42?,43-,50+,51+;/m1./s1
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n/an/a 860n/an/an/an/an/a22



Northwestern University



Assay Description
Competitive binding assay were performed using increasing dose of the contrast agents and fluorescently labeled progesterone as the competitor.

Chem Biol 14: 824-34 (2007)


Article DOI: 10.1016/j.chembiol.2007.06.006
BindingDB Entry DOI: 10.7270/Q2HM56WH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%