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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'phull' and Initial = 'ms'   
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
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407493
PNG
(CHEMBL5288446)
Show SMILES COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1OC
Show InChI InChI=1S/C16H16N4O2S/c1-21-11-7-6-9(8-12(11)22-2)23-13-5-3-4-10-14(13)15(17)20-16(18)19-10/h3-8H,1-2H3,(H4,17,18,19,20)
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15n/an/an/an/an/an/an/an/a


TBA

Assay Description
Relative potency against Histamine H1 receptor in rat aorta


Citation and Details
More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407492
PNG
(CHEMBL5280732)
Show SMILES CN(C)CCO[C@H](c1ccccc1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1
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120n/an/an/an/an/an/an/an/a


TBA

Assay Description
Apparent pA2 value of compound at 50 nM concentration of mepyramine in rat aorta


Citation and Details
More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407464
PNG
(CHEMBL5289275)
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](CCCNC(N)=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/C51H80N16O11S2/c1-3-28(2)41(66-45(74)34(22-29-25-59-31-13-6-5-12-30(29)31)61-40(70)24-51(80)17-7-4-8-18-51)47(76)63-33(15-10-20-58-50(56)78)43(72)64-35(23-38(52)68)44(73)65-36(27-79)48(77)67-21-11-16-37(67)46(75)62-32(14-9-19-57-49(54)55)42(71)60-26-39(53)69/h5-6,12-13,25,28,32-37,41,59,79-80H,3-4,7-11,14-24,26-27H2,1-2H3,(H2,52,68)(H2,53,69)(H,60,71)(H,61,70)(H,62,75)(H,63,76)(H,64,72)(H,65,73)(H,66,74)(H4,54,55,57)(H3,56,58,78)/t28-,32-,33+,34+,35-,36-,37+,41-/m0/s1
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2.41E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pig ileum


Citation and Details
More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407467
PNG
(CHEMBL5289169)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#7]-[#6](=O)-[#6](-[#6]P([#8])([#8])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C19H32NO6P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-18(21)17(19(22)23)13-27(24,25)26/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)(H2,24,25,26)/b15-9+,16-11+
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3.12E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


Citation and Details
More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407491
PNG
(CHEMBL5282293)
Show SMILES CN(C)CCO[C@@H](c1ccccc1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1
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3.80E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


Citation and Details
More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407461
PNG
(CHEMBL5274458)
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-/m1/s1
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4.46E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
7-dehydrocholesterol reductase


(Homo sapiens (Human))
BDBM50407454
PNG
(CHEMBL5281526)
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 0.100n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


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


(Homo sapiens (Human))
BDBM50407449
PNG
(CHEMBL5285995)
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
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50407495
PNG
(CHEMBL5286471)
Show SMILES COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C15H14N4OS/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50407496
PNG
(CHEMBL5284382)
Show SMILES Nc1nc(N)c2c(Sc3ccc(Br)cc3)cccc2n1
Show InChI InChI=1S/C14H11BrN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...


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


(Homo sapiens (Human))
BDBM50407448
PNG
(CHEMBL4454956)
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
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50407495
PNG
(CHEMBL5286471)
Show SMILES COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
Show InChI InChI=1S/C15H14N4OS/c1-20-9-5-7-10(8-6-9)21-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)
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n/an/a 11n/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50407494
PNG
(CHEMBL5276118)
Show SMILES Nc1nc(N)c2c(Sc3ccc(O)cc3)cccc2n1
Show InChI InChI=1S/C14H12N4OS/c15-13-12-10(17-14(16)18-13)2-1-3-11(12)20-9-6-4-8(19)5-7-9/h1-7,19H,(H4,15,16,17,18)
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n/an/a 25n/an/an/an/an/an/a


TBA

Assay Description
Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pig ileum


Citation and Details
More data for this
Ligand-Target Pair
7-dehydrocholesterol reductase


(Homo sapiens (Human))
BDBM50407452
PNG
(CHEMBL5284923)
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 30n/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50407494
PNG
(CHEMBL5276118)
Show SMILES Nc1nc(N)c2c(Sc3ccc(O)cc3)cccc2n1
Show InChI InChI=1S/C14H12N4OS/c15-13-12-10(17-14(16)18-13)2-1-3-11(12)20-9-6-4-8(19)5-7-9/h1-7,19H,(H4,15,16,17,18)
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n/an/a 46n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


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


(Homo sapiens (Human))
BDBM50407454
PNG
(CHEMBL5281526)
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))
BDBM50407450
PNG
(CHEMBL4544901)
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))
BDBM50407451
PNG
(CHEMBL5270628)
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))
BDBM50407447
PNG
(CHEMBL5285729)
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
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407493
PNG
(CHEMBL5288446)
Show SMILES COc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1OC
Show InChI InChI=1S/C16H16N4O2S/c1-21-11-7-6-9(8-12(11)22-2)23-13-5-3-4-10-14(13)15(17)20-16(18)19-10/h3-8H,1-2H3,(H4,17,18,19,20)
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n/an/a 570n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase tankyrase-2


(Homo sapiens (Human))
BDBM50136777
PNG
(CHEMBL3753077)
Show SMILES COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1
Show InChI InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)
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n/an/a 850n/an/an/an/an/an/a


TBA

Assay Description
Maximum response (E max) against Histamine H1 receptor in guinea pig ileum


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


(Homo sapiens (Human))
BDBM50407452
PNG
(CHEMBL5284923)
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
7-dehydrocholesterol reductase


(Homo sapiens (Human))
BDBM50407449
PNG
(CHEMBL5285995)
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 1.07E+3n/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
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407492
PNG
(CHEMBL5280732)
Show SMILES CN(C)CCO[C@H](c1ccccc1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1
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n/an/a 1.09E+3n/an/an/an/an/an/a


TBA

Assay Description
Apparent pA2 value of compound at 50 nM concentration of mepyramine in rat aorta


Citation and Details
More data for this
Ligand-Target Pair
7-dehydrocholesterol reductase


(Homo sapiens (Human))
BDBM50407448
PNG
(CHEMBL4454956)
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 1.39E+3n/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
Poly [ADP-ribose] polymerase tankyrase-1


(Homo sapiens (Human))
BDBM50136777
PNG
(CHEMBL3753077)
Show SMILES COc1ccc(cc1)C1(CNC(=O)c2ccc(NC(=O)c3ccco3)cc2)CCOCC1
Show InChI InChI=1S/C25H26N2O5/c1-30-21-10-6-19(7-11-21)25(12-15-31-16-13-25)17-26-23(28)18-4-8-20(9-5-18)27-24(29)22-3-2-14-32-22/h2-11,14H,12-13,15-17H2,1H3,(H,26,28)(H,27,29)
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n/an/a 1.90E+3n/an/an/an/an/an/a


TBA

Assay Description
Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pig ileum


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
7-dehydrocholesterol reductase


(Homo sapiens (Human))
BDBM50407451
PNG
(CHEMBL5270628)
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 2.04E+3n/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
Ubiquitin carboxyl-terminal hydrolase 7


(Homo sapiens (Human))
BDBM50552137
PNG
(CHEMBL465158)
Show SMILES [H][C@]12O[C@]1(C)CCC=C(C)CC[C@@]1([H])C(=C)C(=O)O[C@]21[H] |r|
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n/an/a 6.58E+3n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


Citation and Details
More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407464
PNG
(CHEMBL5289275)
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](CCCNC(N)=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/C51H80N16O11S2/c1-3-28(2)41(66-45(74)34(22-29-25-59-31-13-6-5-12-30(29)31)61-40(70)24-51(80)17-7-4-8-18-51)47(76)63-33(15-10-20-58-50(56)78)43(72)64-35(23-38(52)68)44(73)65-36(27-79)48(77)67-21-11-16-37(67)46(75)62-32(14-9-19-57-49(54)55)42(71)60-26-39(53)69/h5-6,12-13,25,28,32-37,41,59,79-80H,3-4,7-11,14-24,26-27H2,1-2H3,(H2,52,68)(H2,53,69)(H,60,71)(H,61,70)(H,62,75)(H,63,76)(H,64,72)(H,65,73)(H,66,74)(H4,54,55,57)(H3,56,58,78)/t28-,32-,33+,34+,35-,36-,37+,41-/m0/s1
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n/an/a 7.97E+3n/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407467
PNG
(CHEMBL5289169)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#7]-[#6](=O)-[#6](-[#6]P([#8])([#8])=O)-[#6](-[#8])=O
Show InChI InChI=1S/C19H32NO6P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-20-18(21)17(19(22)23)13-27(24,25)26/h7,9,11,17H,5-6,8,10,12-13H2,1-4H3,(H,20,21)(H,22,23)(H2,24,25,26)/b15-9+,16-11+
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n/an/a 1.01E+4n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


Citation and Details
More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407491
PNG
(CHEMBL5282293)
Show SMILES CN(C)CCO[C@@H](c1ccccc1)c1ccc(C)cc1 |r|
Show InChI InChI=1S/C18H23NO/c1-15-9-11-17(12-10-15)18(20-14-13-19(2)3)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3/t18-/m0/s1
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n/an/a 1.22E+4n/an/an/an/an/an/a


TBA

Assay Description
Relative potency against Histamine H1 receptor in endothelium-Denuded rings of guinea pig Aorta


Citation and Details
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50407500
PNG
(CHEMBL5275313)
Show SMILES Nc1nc(N)c2c(Sc3cccc(Cl)c3)cccc2n1
Show InChI InChI=1S/C14H11ClN4S/c15-8-3-1-4-9(7-8)20-11-6-2-5-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
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n/an/a<5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Apparent pA2 value of compound at 10 nM concentration of mepyramine in guinea pig ileum


Citation and Details
More data for this
Ligand-Target Pair
7-dehydrocholesterol reductase


(Homo sapiens (Human))
BDBM50407450
PNG
(CHEMBL4544901)
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 5.00E+4n/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


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More data for this
Ligand-Target Pair
7-dehydrocholesterol reductase


(Homo sapiens (Human))
BDBM50407447
PNG
(CHEMBL5285729)
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 5.00E+4n/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
DNA polymerase beta


(Homo sapiens (Human))
BDBM50407497
PNG
(CHEMBL5270819)
Show SMILES CC(C)COc1ccc2nc(N)nc(N)c2c1Sc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C22H28N4OS/c1-13(2)12-27-17-11-10-16-18(20(23)26-21(24)25-16)19(17)28-15-8-6-14(7-9-15)22(3,4)5/h6-11,13H,12H2,1-5H3,(H4,23,24,25,26)
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MMDB

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n/an/a<5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...


Citation and Details
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50407498
PNG
(CHEMBL5280798)
Show SMILES Nc1nc(N)c2c(Sc3ccc(cc3)[N+]([O-])=O)cccc2n1
Show InChI InChI=1S/C14H11N5O2S/c15-13-12-10(17-14(16)18-13)2-1-3-11(12)22-9-6-4-8(5-7-9)19(20)21/h1-7H,(H4,15,16,17,18)
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n/an/a<5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Apparent pA2 value of compound at 50 nM concentration of mepyramine in rat aorta


Citation and Details
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50407499
PNG
(CHEMBL5270153)
Show SMILES COc1ccccc1Sc1cccc2nc(N)nc(N)c12
Show InChI InChI=1S/C15H14N4OS/c1-20-10-6-2-3-7-11(10)21-12-8-4-5-9-13(12)14(16)19-15(17)18-9/h2-8H,1H3,(H4,16,17,18,19)
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n/an/a<5.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Tetsed for Antagonistic activity at histamine H3 receptor in guinea pig ileal longitudinal muscle in the presence of mepyramine at a concentration of...


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More data for this
Ligand-Target Pair
Adenomatous polyposis coli protein


(Homo sapiens (Human))
BDBM50407461
PNG
(CHEMBL5274458)
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-/m1/s1
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n/an/a 1.35E+5n/an/an/an/an/an/a


TBA

Assay Description
Antagonistic activity for carbachol induced contractions in guinea pig ileum against Muscarinic acetylcholine receptor M3 in the presence of mepyrami...


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Ligand-Target Pair