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Compile Data Set for Download or QSAR

Found 15 hits of ic50 data for polymerid = 50001269,50003080   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
CHEMBL5285995
PNG
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C57H67N13O11/c1-30(2)49(70-54(78)47(25-34-29-64-42-15-8-5-12-38(34)42)68-51(75)44(22-31-17-19-35(71)20-18-31)66-50(74)39(58)26-48(72)73)55(79)69-46(24-33-28-63-41-14-7-4-11-37(33)41)53(77)67-45(23-32-27-62-40-13-6-3-10-36(32)40)52(76)65-43(56(80)81)16-9-21-61-57(59)60/h3-8,10-15,17-20,27-30,39,43-47,49,62-64,71H,9,16,21-26,58H2,1-2H3,(H,65,76)(H,66,74)(H,67,77)(H,68,75)(H,69,79)(H,70,78)(H,72,73)(H,80,81)(H4,59,60,61)/t39-,43+,44+,45+,46+,47+,49+/m0/s1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrenergic receptor


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
CHEMBL4454956
PNG
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C50H76N14O12S2/c1-3-27(2)41(63-45(73)33(21-28-24-56-30-12-6-5-11-29(28)30)58-39(67)23-50(78)17-7-4-8-18-50)47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(26-77)48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66/h5-6,11-12,24,27,31-36,41,56,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31-,32-,33+,34-,35-,36+,41-/m0/s1
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n/an/a 9.40n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrenergic receptor


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
CHEMBL5281526
PNG
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C50H76N14O12S2/c1-3-27(2)41(63-45(73)33(21-28-24-56-30-12-6-5-11-29(28)30)58-39(67)23-50(78)17-7-4-8-18-50)47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(26-77)48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66/h5-6,11-12,24,27,31-36,41,56,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31-,32+,33+,34-,35-,36+,41-/m0/s1
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n/an/a 49n/an/an/an/an/an/a


TBA

Assay Description
Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-MC cells overexpressing the human Histamine H3 receptor


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
CHEMBL4544901
PNG
Show SMILES CC(C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C48H60N12O11/c1-25(2)41(46(69)55-24-39(62)56-37(19-27-22-53-33-10-5-3-8-30(27)33)44(67)57-35(47(70)71)12-7-17-52-48(50)51)60-45(68)38(20-28-23-54-34-11-6-4-9-31(28)34)59-43(66)36(18-26-13-15-29(61)16-14-26)58-42(65)32(49)21-40(63)64/h3-6,8-11,13-16,22-23,25,32,35-38,41,53-54,61H,7,12,17-21,24,49H2,1-2H3,(H,55,69)(H,56,62)(H,57,67)(H,58,65)(H,59,66)(H,60,68)(H,63,64)(H,70,71)(H4,50,51,52)/t32-,35+,36+,37+,38+,41+/m0/s1
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n/an/a 97n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic affinity tested against isolated Rat Thoracic Aorta Alpha-1D adrenergic receptor


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
CHEMBL5270628
PNG
Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C51H64N10O14/c1-27(2)43(61-48(72)41(25-31-11-19-35(65)20-12-31)59-46(70)38(22-28-5-13-32(62)14-6-28)57-44(68)36(52)26-42(66)67)49(73)60-40(24-30-9-17-34(64)18-10-30)47(71)58-39(23-29-7-15-33(63)16-8-29)45(69)56-37(50(74)75)4-3-21-55-51(53)54/h5-20,27,36-41,43,62-65H,3-4,21-26,52H2,1-2H3,(H,56,69)(H,57,68)(H,58,71)(H,59,70)(H,60,73)(H,61,72)(H,66,67)(H,74,75)(H4,53,54,55)/t36-,37-,38-,39-,40-,41-,43-/m0/s1
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n/an/a 188n/an/an/an/an/an/a


TBA

Assay Description
In vitro relative antagonist potency towards guinea pig Tachykinin receptor 1


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
CHEMBL5285729
PNG
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C51H64N12O11/c1-27(2)43(62-47(70)41-14-8-20-63(41)49(72)40(21-28-15-17-31(64)18-16-28)61-44(67)34(52)24-42(65)66)48(71)60-39(23-30-26-57-36-12-6-4-10-33(30)36)46(69)59-38(22-29-25-56-35-11-5-3-9-32(29)35)45(68)58-37(50(73)74)13-7-19-55-51(53)54/h3-6,9-12,15-18,25-27,34,37-41,43,56-57,64H,7-8,13-14,19-24,52H2,1-2H3,(H,58,68)(H,59,69)(H,60,71)(H,61,67)(H,62,70)(H,65,66)(H,73,74)(H4,53,54,55)/t34-,37-,38-,39-,40-,41-,43-/m0/s1
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n/an/a 303n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic affinity tested against isolated Rat Prostatic Vas Deferens Alpha-1A adrenergic receptor


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
CHEMBL5284923
PNG
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(N)=O
Show InChI InChI=1S/C50H76N14O12S2/c1-3-27(2)41(63-45(73)33(21-28-24-56-30-12-6-5-11-29(28)30)58-39(67)23-50(78)17-7-4-8-18-50)47(75)60-32(15-16-40(68)69)43(71)61-34(22-37(51)65)44(72)62-35(26-77)48(76)64-20-10-14-36(64)46(74)59-31(13-9-19-55-49(53)54)42(70)57-25-38(52)66/h5-6,11-12,24,27,31-36,41,56,77-78H,3-4,7-10,13-23,25-26H2,1-2H3,(H2,51,65)(H2,52,66)(H,57,70)(H,58,67)(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,73)(H,68,69)(H4,53,54,55)/t27-,31+,32-,33+,34-,35-,36+,41-/m0/s1
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n/an/a<1.00E+3n/an/an/an/an/an/a


TBA

Assay Description
In vitro relative antagonist potency towards guinea pig Tachykinin receptor 2


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430556
PNG
(CHEMBL2336934)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(C)Cc1ccccc1 |r|
Show InChI InChI=1S/C27H45NO/c1-20(2)11-10-12-21(3)23-15-17-27(5)25(29)24(16-18-26(23,27)4)28(6)19-22-13-8-7-9-14-22/h7-9,13-14,20-21,23-25,29H,10-12,15-19H2,1-6H3/t21-,23-,24+,25+,26-,27+/m1/s1
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Article
PubMed
n/an/a 7.00E+3n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430553
PNG
(CHEMBL2336919)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(C)CCCC=C |r|
Show InChI InChI=1S/C25H47NO/c1-8-9-10-18-26(7)22-15-17-24(5)21(14-16-25(24,6)23(22)27)20(4)13-11-12-19(2)3/h8,19-23,27H,1,9-18H2,2-7H3/t20-,21-,22+,23+,24-,25+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430558
PNG
(CHEMBL2336925)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)NCc1ccccc1 |r|
Show InChI InChI=1S/C26H43NO/c1-19(2)10-9-11-20(3)22-14-16-26(5)24(28)23(15-17-25(22,26)4)27-18-21-12-7-6-8-13-21/h6-8,12-13,19-20,22-24,27-28H,9-11,14-18H2,1-5H3/t20-,22-,23+,24+,25-,26+/m1/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430559
PNG
(CHEMBL2337344)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N)CC[C@]12C |r|
Show InChI InChI=1S/C19H37NO/c1-13(2)7-6-8-14(3)15-9-11-19(5)17(21)16(20)10-12-18(15,19)4/h13-17,21H,6-12,20H2,1-5H3/t14-,15-,16+,17+,18-,19+/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430557
PNG
(CHEMBL2336928)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)NCCCC=C |r|
Show InChI InChI=1S/C24H45NO/c1-7-8-9-17-25-21-14-16-23(5)20(13-15-24(23,6)22(21)26)19(4)12-10-11-18(2)3/h7,18-22,25-26H,1,8-17H2,2-6H3/t19-,20-,21+,22+,23-,24+/m1/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430560
PNG
(CHEMBL2336940)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(C)C |r|
Show InChI InChI=1S/C21H41NO/c1-15(2)9-8-10-16(3)17-11-13-21(5)19(23)18(22(6)7)12-14-20(17,21)4/h15-19,23H,8-14H2,1-7H3/t16-,17-,18+,19+,20-,21+/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430554
PNG
(CHEMBL2336918)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(CCCC=C)Cc1ccccc1 |r|
Show InChI InChI=1S/C31H51NO/c1-7-8-12-22-32(23-26-16-10-9-11-17-26)28-19-21-30(5)27(18-20-31(30,6)29(28)33)25(4)15-13-14-24(2)3/h7,9-11,16-17,24-25,27-29,33H,1,8,12-15,18-23H2,2-6H3/t25-,27-,28+,29+,30-,31+/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase


(Homo sapiens (Human))
BDBM50430555
PNG
(CHEMBL2336917)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@H](CC[C@]12C)N(Cc1ccccc1)Cc1ccccc1 |r|
Show InChI InChI=1S/C33H49NO/c1-25(2)13-12-14-26(3)29-19-21-33(5)31(35)30(20-22-32(29,33)4)34(23-27-15-8-6-9-16-27)24-28-17-10-7-11-18-28/h6-11,15-18,25-26,29-31,35H,12-14,19-24H2,1-5H3/t26-,29-,30+,31+,32-,33+/m1/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



Ludwig-Maximilians University

Curated by ChEMBL


Assay Description
Inhibition of delta8,7-sterol isomerase-mediated cholesterol biosynthesis in human HL60 cells assessed as increase in zymostenol accumulation


Bioorg Med Chem 21: 1925-43 (2013)


Article DOI: 10.1016/j.bmc.2013.01.041
BindingDB Entry DOI: 10.7270/Q2SJ1N0H
More data for this
Ligand-Target Pair