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Compile Data Set for Download or QSAR

Found 2512 hits with Last Name = 'hoffman' and Initial = 'd'   
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
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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0.0100n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230127
PNG
(CHEMBL407606)
Show SMILES CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1
Show InChI InChI=1S/C67H85N15O12/c1-4-70-65(93)56-21-13-29-82(56)66(94)49(20-12-28-71-67(68)69)75-59(87)50(30-38(2)3)76-62(90)53(33-41-35-72-46-18-10-8-16-44(41)46)79-61(89)52(32-40-22-24-43(84)25-23-40)78-64(92)55(37-83)81-63(91)54(34-42-36-73-47-19-11-9-17-45(42)47)80-60(88)51(31-39-14-6-5-7-15-39)77-58(86)48-26-27-57(85)74-48/h5-11,14-19,22-25,35-36,38,48-56,72-73,83-84H,4,12-13,20-21,26-34,37H2,1-3H3,(H,70,93)(H,74,85)(H,75,87)(H,76,90)(H,77,86)(H,78,92)(H,79,89)(H,80,88)(H,81,91)(H4,68,69,71)/t48-,49-,50-,51-,52-,53+,54-,55-,56+/m0/s1
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0.0245n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170652
PNG
((2R,6S)-2,6-Dimethyl-4-tridecyl-morpholine | CHEMB...)
Show SMILES CCCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1
Show InChI InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3/t18-,19+
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0.0400n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230129
PNG
(CHEMBL407123)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(O)=O
Show InChI InChI=1S/C67H84N16O14/c1-37(2)26-49(59(90)76-48(14-8-24-71-67(68)69)66(97)83-25-9-15-54(83)63(94)73-34-57(87)88)77-61(92)51(29-39-16-19-40-10-4-5-11-41(40)27-39)78-60(91)50(28-38-17-20-44(85)21-18-38)80-64(95)55(35-84)82(3)65(96)53(30-42-32-72-46-13-7-6-12-45(42)46)81-62(93)52(31-43-33-70-36-74-43)79-58(89)47-22-23-56(86)75-47/h4-7,10-13,16-21,27,32-33,36-37,47-55,72,84-85H,8-9,14-15,22-26,28-31,34-35H2,1-3H3,(H,70,74)(H,73,94)(H,75,86)(H,76,90)(H,77,92)(H,78,91)(H,79,89)(H,80,95)(H,81,93)(H,87,88)(H4,68,69,71)/t47-,48-,49-,50-,51+,52-,53-,54+,55-/m0/s1
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0.0427n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM50170654
PNG
((+-)-cis-4-(3-(4-tert-butylphenyl)-2-methylpropyl)...)
Show SMILES CC(CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
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0.0500n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230120
PNG
(CHEMBL405737)
Show SMILES CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Show InChI InChI=1S/C65H85N17O12/c1-5-69-61(91)53-17-11-25-82(53)64(94)47(16-10-24-70-65(66)67)75-57(87)48(26-36(2)3)76-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)77-58(88)49(27-37-18-20-41(84)21-19-37)79-62(92)54(34-83)81(4)63(93)52(29-39-32-72-45-15-9-7-13-43(39)45)80-60(90)51(30-40-33-68-35-73-40)78-56(86)46-22-23-55(85)74-46/h6-9,12-15,18-21,31-33,35-36,46-54,71-72,83-84H,5,10-11,16-17,22-30,34H2,1-4H3,(H,68,73)(H,69,91)(H,74,85)(H,75,87)(H,76,89)(H,77,88)(H,78,86)(H,79,92)(H,80,90)(H4,66,67,70)/t46-,47-,48-,49-,50+,51-,52-,53+,54-/m0/s1
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0.0776n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM50170652
PNG
((2R,6S)-2,6-Dimethyl-4-tridecyl-morpholine | CHEMB...)
Show SMILES CCCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1
Show InChI InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3/t18-,19+
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0.0900n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230123
PNG
(CHEMBL385042)
Show SMILES CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Show InChI InChI=1S/C61H85N15O12/c1-6-65-59(87)50-17-11-25-76(50)60(88)43(16-10-24-66-61(62)63)69-53(81)44(26-34(2)3)70-54(82)45(27-35(4)5)71-55(83)46(28-36-18-20-40(78)21-19-36)72-58(86)49(32-77)75-56(84)47(29-38-14-9-13-37-12-7-8-15-41(37)38)73-57(85)48(30-39-31-64-33-67-39)74-52(80)42-22-23-51(79)68-42/h7-9,12-15,18-21,31,33-35,42-50,77-78H,6,10-11,16-17,22-30,32H2,1-5H3,(H,64,67)(H,65,87)(H,68,79)(H,69,81)(H,70,82)(H,71,83)(H,72,86)(H,73,85)(H,74,80)(H,75,84)(H4,62,63,66)/t42-,43-,44-,45+,46-,47-,48-,49-,50+/m0/s1
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0.0933n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM50047016
PNG
(1-(4-Fluoro-phenyl)-4-[4-hydroxy-4-(3-trifluoromet...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
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0.150n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230122
PNG
(CHEMBL415571)
Show SMILES CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Show InChI InChI=1S/C58H85N15O13/c1-7-62-56(84)47-11-9-23-73(47)57(85)40(10-8-22-63-58(59)60)66-50(78)41(24-32(2)3)67-51(79)42(25-33(4)5)68-52(80)43(26-34-12-16-37(75)17-13-34)70-55(83)46(30-74)72-53(81)44(27-35-14-18-38(86-6)19-15-35)69-54(82)45(28-36-29-61-31-64-36)71-49(77)39-20-21-48(76)65-39/h12-19,29,31-33,39-47,74-75H,7-11,20-28,30H2,1-6H3,(H,61,64)(H,62,84)(H,65,76)(H,66,78)(H,67,79)(H,68,80)(H,69,82)(H,70,83)(H,71,77)(H,72,81)(H4,59,60,63)/t39-,40-,41-,42+,43-,44-,45-,46-,47+/m0/s1
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0.155n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230126
PNG
(CHEMBL385468)
Show SMILES CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Show InChI InChI=1S/C59H84N16O12/c1-6-63-57(86)48-14-10-22-75(48)58(87)41(13-9-21-64-59(60)61)68-51(80)42(23-32(2)3)69-52(81)43(24-33(4)5)70-53(82)44(25-34-15-17-37(77)18-16-34)71-56(85)47(30-76)74-54(83)45(26-35-28-65-39-12-8-7-11-38(35)39)72-55(84)46(27-36-29-62-31-66-36)73-50(79)40-19-20-49(78)67-40/h7-8,11-12,15-18,28-29,31-33,40-48,65,76-77H,6,9-10,13-14,19-27,30H2,1-5H3,(H,62,66)(H,63,86)(H,67,78)(H,68,80)(H,69,81)(H,70,82)(H,71,85)(H,72,84)(H,73,79)(H,74,83)(H4,60,61,64)/t40-,41-,42-,43+,44-,45-,46-,47-,48+/m0/s1
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0.186n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM50170651
PNG
((3S,8R,9S,10R,13S,14S)-3-(2-Diethylamino-ethoxy)-1...)
Show SMILES CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1
Show InChI InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50272695
PNG
(3-(4-chloro-2-morpholinothiazol-5-yl)-2,6-dimethyl...)
Show SMILES CCC(CC)c1cc(C)nn2c(c(C)nc12)-c1sc(nc1Cl)N1CCOCC1
Show InChI InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)24-26-16(13(4)22-19(15)26)17-18(21)23-20(28-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3
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0.200n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cells


Bioorg Med Chem Lett 18: 4486-90 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.063
BindingDB Entry DOI: 10.7270/Q2NG4RJ4
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170636
PNG
(2-[4-(3-Dibenzo[b,f]azepin-5-yl-propyl)-piperazin-...)
Show SMILES OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc23)CC1
Show InChI InChI=1S/C23H29N3O/c27-19-18-25-16-14-24(15-17-25)12-5-13-26-22-8-3-1-6-20(22)10-11-21-7-2-4-9-23(21)26/h1-4,6-11,27H,5,12-19H2
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50272695
PNG
(3-(4-chloro-2-morpholinothiazol-5-yl)-2,6-dimethyl...)
Show SMILES CCC(CC)c1cc(C)nn2c(c(C)nc12)-c1sc(nc1Cl)N1CCOCC1
Show InChI InChI=1S/C20H26ClN5OS/c1-5-14(6-2)15-11-12(3)24-26-16(13(4)22-19(15)26)17-18(21)23-20(28-17)25-7-9-27-10-8-25/h11,14H,5-10H2,1-4H3
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0.200n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CRF-1 receptor


J Med Chem 54: 4187-206 (2011)


Article DOI: 10.1021/jm200365y
BindingDB Entry DOI: 10.7270/Q2XS5VR1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.200n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230124
PNG
(CHEMBL429240)
Show SMILES CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H]1CCC(=O)N1
Show InChI InChI=1S/C68H87N15O12/c1-5-71-64(92)56-22-14-30-83(56)67(95)49(21-13-29-72-68(69)70)76-59(87)51(31-39(2)3)77-61(89)53(34-42-36-73-47-19-11-9-17-45(42)47)79-60(88)52(32-41-23-25-44(85)26-24-41)78-63(91)55(38-84)81-62(90)54(35-43-37-74-48-20-12-10-18-46(43)48)80-65(93)57(33-40-15-7-6-8-16-40)82(4)66(94)50-27-28-58(86)75-50/h6-12,15-20,23-26,36-37,39,49-57,73-74,84-85H,5,13-14,21-22,27-35,38H2,1-4H3,(H,71,92)(H,75,86)(H,76,87)(H,77,89)(H,78,91)(H,79,88)(H,80,93)(H,81,90)(H4,69,70,72)/t49-,50-,51-,52-,53+,54-,55-,56+,57-/m0/s1
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0.209n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50082040
PNG
((S)-1-((R)-3-Phenyl-2-phenylmethanesulfonylamino-p...)
Show SMILES NC(=N)C[C@H]1CC[C@H](CC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C29H39N5O4S/c30-27(31)19-22-13-15-24(16-14-22)32-28(35)26-12-7-17-34(26)29(36)25(18-21-8-3-1-4-9-21)33-39(37,38)20-23-10-5-2-6-11-23/h1-6,8-11,22,24-26,33H,7,12-20H2,(H3,30,31)(H,32,35)/t22-,24+,25-,26+/m1/s1
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0.270n/an/an/an/an/an/an/an/a



German National Research Center for Information Technology

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


J Med Chem 42: 4422-33 (1999)


Article DOI: 10.1021/jm991090p
BindingDB Entry DOI: 10.7270/Q2D21WVC
More data for this
Ligand-Target Pair
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230128
PNG
(CHEMBL437798)
Show SMILES CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN(C)C(C)=O
Show InChI InChI=1S/C65H87N17O12/c1-7-69-61(91)54-19-13-25-82(54)64(94)48(18-12-24-70-65(66)67)75-57(87)49(26-37(2)3)76-59(89)51(28-40-31-71-46-16-10-8-14-44(40)46)77-58(88)50(27-39-20-22-43(85)23-21-39)78-62(92)55(35-83)81(6)63(93)53(29-41-32-72-47-17-11-9-15-45(41)47)79-60(90)52(30-42-33-68-36-73-42)74-56(86)34-80(5)38(4)84/h8-11,14-17,20-23,31-33,36-37,48-55,71-72,83,85H,7,12-13,18-19,24-30,34-35H2,1-6H3,(H,68,73)(H,69,91)(H,74,86)(H,75,87)(H,76,89)(H,77,88)(H,78,92)(H,79,90)(H4,66,67,70)/t48-,49-,50-,51+,52-,53-,54+,55-/m0/s1
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0.380n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM50003027
PNG
((4aS,5S,6S,8aS)-5,8a-Dimethyl-2-(1,5,9-trimethyl-d...)
Show SMILES CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
Show InChI InChI=1S/C24H47NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)25-16-14-22-21(5)23(26)13-15-24(22,6)17-25/h18-23,26H,7-17H2,1-6H3/t19?,20?,21-,22-,23-,24+/m0/s1
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0.400n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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0.5n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170650
PNG
((2-{4-[(2-Chloro-benzylamino)-methyl]-cyclohexyl}-...)
Show SMILES Clc1ccccc1CNC[C@H]1CC[C@H](CCNc2ccccc2Cl)CC1
Show InChI InChI=1S/C22H28Cl2N2/c23-20-6-2-1-5-19(20)16-25-15-18-11-9-17(10-12-18)13-14-26-22-8-4-3-7-21(22)24/h1-8,17-18,25-26H,9-16H2/t17-,18-
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0.5n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50003027
PNG
((4aS,5S,6S,8aS)-5,8a-Dimethyl-2-(1,5,9-trimethyl-d...)
Show SMILES CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
Show InChI InChI=1S/C24H47NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)25-16-14-22-21(5)23(26)13-15-24(22,6)17-25/h18-23,26H,7-17H2,1-6H3/t19?,20?,21-,22-,23-,24+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50003027
PNG
((4aS,5S,6S,8aS)-5,8a-Dimethyl-2-(1,5,9-trimethyl-d...)
Show SMILES CC(C)CCCC(C)CCCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
Show InChI InChI=1S/C24H47NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)25-16-14-22-21(5)23(26)13-15-24(22,6)17-25/h18-23,26H,7-17H2,1-6H3/t19?,20?,21-,22-,23-,24+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170657
PNG
(1''-butyl-3,4-dihydro-2H-spiro[naphthalene-1,4''-p...)
Show SMILES CCCCN1CCC2(CCCc3ccccc23)CC1
Show InChI InChI=1S/C18H27N/c1-2-3-13-19-14-11-18(12-15-19)10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9H,2-3,6,8,10-15H2,1H3
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0.600n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM50170656
PNG
(CHEMBL190631 | [2-(4-{(E)-2-[4-(2-Diethylamino-eth...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(\CC)=C(/CC)c1ccc(OCCN(CC)CC)cc1
Show InChI InChI=1S/C30H46N2O2/c1-7-29(25-13-17-27(18-14-25)33-23-21-31(9-3)10-4)30(8-2)26-15-19-28(20-16-26)34-24-22-32(11-5)12-6/h13-20H,7-12,21-24H2,1-6H3/b30-29+
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0.700n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50047016
PNG
(1-(4-Fluoro-phenyl)-4-[4-hydroxy-4-(3-trifluoromet...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H23F4NO2/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26/h1,3-4,6-9,15,29H,2,5,10-14H2
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0.830n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50065941
PNG
(1-{2-[4-(6-Methoxy-2-phenyl-3,4-dihydro-naphthalen...)
Show SMILES COc1ccc2C(=C(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
Show InChI InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3
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0.900n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50132951
PNG
(8-(2,4-dichlorophenyl)-2-methyl-N,N-dipropylquinol...)
Show SMILES CCCN(CCC)c1cc(C)nc2c(cccc12)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H24Cl2N2/c1-4-11-26(12-5-2)21-13-15(3)25-22-18(7-6-8-19(21)22)17-10-9-16(23)14-20(17)24/h6-10,13-14H,4-5,11-12H2,1-3H3
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0.900n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Antagonist activity at human CRF-1 receptor


J Med Chem 54: 4187-206 (2011)


Article DOI: 10.1021/jm200365y
BindingDB Entry DOI: 10.7270/Q2XS5VR1
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50132951
PNG
(8-(2,4-dichlorophenyl)-2-methyl-N,N-dipropylquinol...)
Show SMILES CCCN(CCC)c1cc(C)nc2c(cccc12)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C22H24Cl2N2/c1-4-11-26(12-5-2)21-13-15(3)25-22-18(7-6-8-19(21)22)17-10-9-16(23)14-20(17)24/h6-10,13-14H,4-5,11-12H2,1-3H3
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0.900n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]sauvagine from CRF1 receptor expressed in human IMR32 cells


Bioorg Med Chem Lett 18: 891-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.050
BindingDB Entry DOI: 10.7270/Q28S4PPS
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170648
PNG
((R)-2-Isopropyl-5-(methyl-phenethyl-amino)-2-pheny...)
Show SMILES CC(C)[C@@](CCCN(C)CCc1ccccc1)(C#N)c1ccccc1
Show InChI InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/t23-/m1/s1
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170660
PNG
(CHEMBL190883 | CHEMBL521582 | N,N-dipropyl-2-[4-me...)
Show SMILES CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1
Show InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50348782
PNG
(CHEMBL1807053)
Show SMILES CCC(CC)Nc1nc(C)c(nc1OC)-c1ccc(OC(F)(F)F)cc1OC
Show InChI InChI=1S/C19H24F3N3O3/c1-6-12(7-2)24-17-18(27-5)25-16(11(3)23-17)14-9-8-13(10-15(14)26-4)28-19(20,21)22/h8-10,12H,6-7H2,1-5H3,(H,23,24)
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1n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting


J Med Chem 54: 4187-206 (2011)


Article DOI: 10.1021/jm200365y
BindingDB Entry DOI: 10.7270/Q2XS5VR1
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50170657
PNG
(1''-butyl-3,4-dihydro-2H-spiro[naphthalene-1,4''-p...)
Show SMILES CCCCN1CCC2(CCCc3ccccc23)CC1
Show InChI InChI=1S/C18H27N/c1-2-3-13-19-14-11-18(12-15-19)10-6-8-16-7-4-5-9-17(16)18/h4-5,7,9H,2-3,6,8,10-15H2,1H3
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
C-8 sterol isomerase


(Saccharomyces cerevisiae)
BDBM50080017
PNG
((+/-)-[2-(4-benzylpiperidino)-1-(4-hydroxyphenyl)-...)
Show SMILES C[C@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21-/s2
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for ERG2 of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50170652
PNG
((2R,6S)-2,6-Dimethyl-4-tridecyl-morpholine | CHEMB...)
Show SMILES CCCCCCCCCCCCCN1C[C@H](C)O[C@H](C)C1
Show InChI InChI=1S/C19H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-16-18(2)21-19(3)17-20/h18-19H,4-17H2,1-3H3/t18-,19+
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM55354
PNG
(CLOMIPHENE | CLOMIPHENE CITRATE | MLS000069760 | S...)
Show SMILES CCN(CC)CCOc1ccc(cc1)C(=C(\Cl)c1ccccc1)\c1ccccc1
Show InChI InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM18957
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Show InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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1n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand


Bioorg Med Chem Lett 12: 3111-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00656-x
BindingDB Entry DOI: 10.7270/Q2DZ07ND
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170659
PNG
(2-[3-(Methyl-phenethyl-amino)-propyl]-2-phenyl-tet...)
Show SMILES CCCCCCCCCCCCC(CCCN(C)CCc1ccccc1)(C#N)c1ccccc1
Show InChI InChI=1/C32H48N2/c1-3-4-5-6-7-8-9-10-11-18-25-32(29-33,31-22-16-13-17-23-31)26-19-27-34(2)28-24-30-20-14-12-15-21-30/h12-17,20-23H,3-11,18-19,24-28H2,1-2H3
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170651
PNG
((3S,8R,9S,10R,13S,14S)-3-(2-Diethylamino-ethoxy)-1...)
Show SMILES CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1
Show InChI InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50348778
PNG
(CHEMBL1807058)
Show SMILES CCC(CC)Nc1nc(OC)c(nc1CC)-c1ccc(OC)cc1Cl
Show InChI InChI=1S/C19H26ClN3O2/c1-6-12(7-2)21-18-16(8-3)22-17(19(23-18)25-5)14-10-9-13(24-4)11-15(14)20/h9-12H,6-8H2,1-5H3,(H,21,23)
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1.10n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting


J Med Chem 54: 4187-206 (2011)


Article DOI: 10.1021/jm200365y
BindingDB Entry DOI: 10.7270/Q2XS5VR1
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50348829
PNG
(CHEMBL1807054)
Show SMILES CCC(CC)Nc1nc(C)c(nc1OC)-c1ccc(cc1OC)C(F)(F)F
Show InChI InChI=1S/C19H24F3N3O2/c1-6-13(7-2)24-17-18(27-5)25-16(11(3)23-17)14-9-8-12(19(20,21)22)10-15(14)26-4/h8-10,13H,6-7H2,1-5H3,(H,23,24)
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1.30n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting


J Med Chem 54: 4187-206 (2011)


Article DOI: 10.1021/jm200365y
BindingDB Entry DOI: 10.7270/Q2XS5VR1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170639
PNG
(Benzothiazol-2-yl-methyl-[1-(4-phenoxy-butyl)-pyrr...)
Show SMILES CN(C1CCN(CCCCOc2ccccc2)C1)c1nc2ccccc2s1
Show InChI InChI=1/C22H27N3OS/c1-24(22-23-20-11-5-6-12-21(20)27-22)18-13-15-25(17-18)14-7-8-16-26-19-9-3-2-4-10-19/h2-6,9-12,18H,7-8,13-17H2,1H3
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1.30n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Luteinizing hormone/Choriogonadotropin receptor


(Rattus norvegicus)
BDBM50230130
PNG
(CHEMBL266205)
Show SMILES CCNC(=O)[C@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
Show InChI InChI=1S/C60H86N16O12/c1-7-64-56(85)48-15-11-23-76(48)59(88)42(14-10-22-65-60(61)62)69-52(81)43(24-33(2)3)70-53(82)44(25-34(4)5)71-54(83)45(26-35-16-18-38(78)19-17-35)73-57(86)49(31-77)75(6)58(87)47(27-36-29-66-40-13-9-8-12-39(36)40)74-55(84)46(28-37-30-63-32-67-37)72-51(80)41-20-21-50(79)68-41/h8-9,12-13,16-19,29-30,32-34,41-49,66,77-78H,7,10-11,14-15,20-28,31H2,1-6H3,(H,63,67)(H,64,85)(H,68,79)(H,69,81)(H,70,82)(H,71,83)(H,72,80)(H,73,86)(H,74,84)(H4,61,62,65)/t41-,42-,43-,44+,45-,46-,47-,48+,49-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm of equilibrium dissociation constant in the rat pituitary luteinizing releasing hormone receptor binding assay


J Med Chem 35: 3890-4 (1992)


Article DOI: 10.1021/jm00099a017
BindingDB Entry DOI: 10.7270/Q24Q7X6M
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50348783
PNG
(CHEMBL1807052)
Show SMILES CCC(CC)Nc1nc(CC)c(nc1OC)-c1ccc(OC(F)F)cc1Cl
Show InChI InChI=1S/C19H24ClF2N3O2/c1-5-11(6-2)23-17-18(26-4)25-16(15(7-3)24-17)13-9-8-12(10-14(13)20)27-19(21)22/h8-11,19H,5-7H2,1-4H3,(H,23,24)
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1.40n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting


J Med Chem 54: 4187-206 (2011)


Article DOI: 10.1021/jm200365y
BindingDB Entry DOI: 10.7270/Q2XS5VR1
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM50170663
PNG
((7S,8R)-7,8-Dimethyl-6-(3-methyl-but-2-enylamino)-...)
Show SMILES C[C@@H]1C2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C
Show InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18?,19-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50348786
PNG
(CHEMBL1807049)
Show SMILES CCC(CC)Nc1nc(CC)c(nc1OC)-c1ccc(OC)cc1CC
Show InChI InChI=1S/C21H31N3O2/c1-7-14-13-16(25-5)11-12-17(14)19-18(10-4)23-20(21(24-19)26-6)22-15(8-2)9-3/h11-13,15H,7-10H2,1-6H3,(H,22,23)
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1.90n/an/an/an/an/an/an/an/a



Neurogen Corporation

Curated by ChEMBL


Assay Description
Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting


J Med Chem 54: 4187-206 (2011)


Article DOI: 10.1021/jm200365y
BindingDB Entry DOI: 10.7270/Q2XS5VR1
More data for this
Ligand-Target Pair
Anti-estrogen binding site (AEBS)


(Homo sapiens (Human))
BDBM50170651
PNG
((3S,8R,9S,10R,13S,14S)-3-(2-Diethylamino-ethoxy)-1...)
Show SMILES CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1
Show InChI InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Affinity for human EMP expressed in ERG2 deficient strain of Sacchromyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand


J Med Chem 48: 4754-64 (2005)


Article DOI: 10.1021/jm049073+
BindingDB Entry DOI: 10.7270/Q2639QHB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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