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Compile Data Set for Download or QSAR

Found 2190 hits with Last Name = 'pan' and Initial = 'g'   
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
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073585
PNG
(CHEMBL3408945)
Show SMILES COc1ccc2N(C)C(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6CCOCC6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C32H32N4O3/c1-35-30-12-9-24(38-2)18-26(30)32(31(35)37)19-27(32)23-8-10-25-28(33-34-29(25)17-23)11-7-21-3-5-22(6-4-21)20-36-13-15-39-16-14-36/h3-12,17-18,27H,13-16,19-20H2,1-2H3,(H,33,34)/b11-7+/t27-,32-/s2
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50066370
PNG
(5-Methyl-pyridine-2-sulfonic acid {6-(2-hydroxy-et...)
Show SMILES COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(nc1OCCO)-c1ccnc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
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0.130n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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0.149n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane


J Med Chem 31: 1039-43 (1988)


BindingDB Entry DOI: 10.7270/Q2C24X1V
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274351
PNG
(2-(6,8-Dichloro-2-(4-nitrophenyl)imidazo[1,2-a]pyr...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H22Cl2N4O3/c1-3-9-25(10-4-2)19(28)12-18-20(14-5-7-16(8-6-14)27(29)30)24-21-17(23)11-15(22)13-26(18)21/h5-8,11,13H,3-4,9-10,12H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50034263
PNG
(CHEMBL25438 | PD-156707 | Sodium; (Z)-2-benzo[1,3]...)
Show SMILES COc1ccc(cc1)C(=O)C(\Cc1cc(OC)c(OC)c(OC)c1)=C(/C([O-])=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H26O9/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21/h5-10,12-14H,11,15H2,1-4H3,(H,30,31)/p-1/b25-20-
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0.170n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159077
PNG
(2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]...)
Show SMILES CN(C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C22H16Cl3N3O/c1-27(17-5-3-2-4-6-17)20(29)12-19-21(14-7-9-15(23)10-8-14)26-22-18(25)11-16(24)13-28(19)22/h2-11,13H,12H2,1H3
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0.203n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274260
PNG
(2-(6,8-Dichloro-2-(4-methoxyphenyl)imidazo[1,2-a]p...)
Show SMILES COc1ccc(cc1)-c1nc2c(Cl)cc(Cl)cn2c1CC(=O)N(C)c1ccccc1
Show InChI InChI=1S/C23H19Cl2N3O2/c1-27(17-6-4-3-5-7-17)21(29)13-20-22(15-8-10-18(30-2)11-9-15)26-23-19(25)12-16(24)14-28(20)23/h3-12,14H,13H2,1-2H3
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0.230n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274403
PNG
(2-(6,8-Dichloro-2-(4-chloro-3-nitrophenyl)imidazo[...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H21Cl3N4O3/c1-3-7-26(8-4-2)19(29)11-18-20(13-5-6-15(23)17(9-13)28(30)31)25-21-16(24)10-14(22)12-27(18)21/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3
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0.240n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1 |r|
Show InChI InChI=1/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/s2
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0.260n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274404
PNG
(CHEMBL521180 | N-Butyl-2-(6,8-dichloro-2-(4-chloro...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H19Cl3N4O3/c1-3-4-7-25(2)18(28)10-17-19(12-5-6-14(22)16(8-12)27(29)30)24-20-15(23)9-13(21)11-26(17)20/h5-6,8-9,11H,3-4,7,10H2,1-2H3
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0.300n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159075
PNG
(CHEMBL180210 | N-Butyl-2-[6,8-dichloro-2-(4-chloro...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H20Cl3N3O/c1-3-4-9-25(2)18(27)11-17-19(13-5-7-14(21)8-6-13)24-20-16(23)10-15(22)12-26(17)20/h5-8,10,12H,3-4,9,11H2,1-2H3
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0.302n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274258
PNG
(2-(6,8-Dichloro-2-(4-methoxyphenyl)imidazo[1,2-a]p...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H25Cl2N3O2/c1-4-10-26(11-5-2)20(28)13-19-21(15-6-8-17(29-3)9-7-15)25-22-18(24)12-16(23)14-27(19)22/h6-9,12,14H,4-5,10-11,13H2,1-3H3
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0.310n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274219
PNG
(2-(6,8-Dichloro-2-(4-hydroxyphenyl)imidazo[1,2-a]p...)
Show SMILES CN(C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(O)cc1)c1ccccc1
Show InChI InChI=1S/C22H17Cl2N3O2/c1-26(16-5-3-2-4-6-16)20(29)12-19-21(14-7-9-17(28)10-8-14)25-22-18(24)11-15(23)13-27(19)22/h2-11,13,28H,12H2,1H3
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0.320n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274406
PNG
(2-(2-(3-Amino-4-chlorophenyl)-6,8-dichloroimidazo[...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)c(N)c1
Show InChI InChI=1S/C21H23Cl3N4O/c1-3-7-27(8-4-2)19(29)11-18-20(13-5-6-15(23)17(25)9-13)26-21-16(24)10-14(22)12-28(18)21/h5-6,9-10,12H,3-4,7-8,11,25H2,1-2H3
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0.330n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50066398
PNG
(3-[2-(6-Methyl-benzo[1,3]dioxol-5-yl)-acetyl]-thio...)
Show SMILES Cc1noc(NS(=O)(=O)c2sccc2C(=O)Cc2cc3OCOc3cc2C)c1Cl
Show InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-14-15(26-8-25-14)7-11(9)6-13(22)12-3-4-28-18(12)29(23,24)21-17-16(19)10(2)20-27-17/h3-5,7,21H,6,8H2,1-2H3
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0.430n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274406
PNG
(2-(2-(3-Amino-4-chlorophenyl)-6,8-dichloroimidazo[...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)c(N)c1
Show InChI InChI=1S/C21H23Cl3N4O/c1-3-7-27(8-4-2)19(29)11-18-20(13-5-6-15(23)17(25)9-13)26-21-16(24)10-14(22)12-28(18)21/h5-6,9-10,12H,3-4,7-8,11,25H2,1-2H3
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0.450n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50066391
PNG
((2S,3R,4S)-1-Dibutylcarbamoylmethyl-2-(2,2-dimethy...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CC(C)(C)CCC)C(O)=O)c1cc2OCOc2c(OC)c1
Show InChI InChI=1S/C30H48N2O6/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35)/t22-,23+,27-/m1/s1
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0.460n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50012961
PNG
((-)-(S)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-hydro...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1c(O)c(I)ccc1OC
Show InChI InChI=1S/C15H21IN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1
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0.633n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane


J Med Chem 31: 1039-43 (1988)


BindingDB Entry DOI: 10.7270/Q2C24X1V
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274259
PNG
(CHEMBL521186 | N-Butyl-2-(6,8-dichloro-2-(4-methox...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(OC)cc1
Show InChI InChI=1S/C21H23Cl2N3O2/c1-4-5-10-25(2)19(27)12-18-20(14-6-8-16(28-3)9-7-14)24-21-17(23)11-15(22)13-26(18)21/h6-9,11,13H,4-5,10,12H2,1-3H3
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0.730n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50073586
PNG
(CHEMBL3408946)
Show SMILES C[C@H]1CN(Cc2ccc(\C=C\c3n[nH]c4cc(ccc34)[C@@H]3C[C@@]33C(=O)Nc4ccccc34)cc2)C[C@@H](C)O1 |r|
Show InChI InChI=1/C32H32N4O2/c1-20-17-36(18-21(2)38-20)19-23-9-7-22(8-10-23)11-14-28-25-13-12-24(15-30(25)35-34-28)27-16-32(27)26-5-3-4-6-29(26)33-31(32)37/h3-15,20-21,27H,16-19H2,1-2H3,(H,33,37)(H,34,35)/b14-11+/t20-,21+,27-,32-/s2
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0.730n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive binding to PLK4 (unknown origin) by double reciprocal plot analysis in presence of ATP


J Med Chem 58: 147-69 (2015)


BindingDB Entry DOI: 10.7270/Q2M0475V
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274484
PNG
(2-(2-(3-Amino-4-chlorophenyl)-6,8-dichloroimidazo[...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)c(N)c1
Show InChI InChI=1S/C20H21Cl3N4O/c1-3-4-7-26(2)18(28)10-17-19(12-5-6-14(22)16(24)8-12)25-20-15(23)9-13(21)11-27(17)20/h5-6,8-9,11H,3-4,7,10,24H2,1-2H3
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0.780n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232182
PNG
(CHEMBL4097327)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(C)cc1
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0.800n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL




Eur J Med Chem 126: 298-352 (2017)


BindingDB Entry DOI: 10.7270/Q2S184RN
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50366495
PNG
(CHEMBL1255588)
Show SMILES CC(C)(C)[C@@]1(O)CCN2C[C@@H]3c4ccccc4CCc4cccc([C@H]2C1)c34 |r|
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1
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0.851n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane


J Med Chem 31: 1039-43 (1988)


BindingDB Entry DOI: 10.7270/Q2C24X1V
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274561
PNG
(4-(2-(4-Chlorophenyl)-3-(2-(dipropylamino)-2-oxoet...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(NC(=O)CCC(=O)OCC)cccn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H33ClN4O4/c1-4-15-31(16-5-2)24(34)18-22-26(19-9-11-20(28)12-10-19)30-27-21(8-7-17-32(22)27)29-23(33)13-14-25(35)36-6-3/h7-12,17H,4-6,13-16,18H2,1-3H3,(H,29,33)
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0.860n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274218
PNG
(2-(6,8-Dichloro-2-(4-hydroxyphenyl)imidazo[1,2-a]p...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(O)cc1
Show InChI InChI=1S/C20H21Cl2N3O2/c1-3-4-9-24(2)18(27)11-17-19(13-5-7-15(26)8-6-13)23-20-16(22)10-14(21)12-25(17)20/h5-8,10,12,26H,3-4,9,11H2,1-2H3
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0.870n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159085
PNG
(CHEMBL359593 | N-Butyl-2-[6-chloro-2-(4-chloro-phe...)
Show SMILES CCCCN(C(=O)Cc1c(nc2ccc(Cl)cn12)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C25H23Cl2N3O/c1-2-3-15-29(21-7-5-4-6-8-21)24(31)16-22-25(18-9-11-19(26)12-10-18)28-23-14-13-20(27)17-30(22)23/h4-14,17H,2-3,15-16H2,1H3
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0.884n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087713
PNG
((1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,...)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C |(-4.03,1.25,;-2.68,.48,;-1.35,1.27,;-1.37,2.81,;-2.86,3.21,;-.02,.5,;-.02,-1.04,;-1.34,-1.81,;-1.34,-3.35,;-2.66,-4.12,;,-4.12,;1.33,-3.35,;2.8,-3.8,;3.7,-2.55,;5.24,-2.53,;2.77,-1.32,;1.33,-1.81,;3.3,-5.26,;2.28,-6.39,;2.77,-7.87,;4.28,-8.16,;4.78,-9.63,;3.76,-10.79,;5.3,-7,;4.79,-5.55,;5.82,-4.4,)|
Show InChI InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3
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1n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL




Eur J Med Chem 126: 298-352 (2017)


BindingDB Entry DOI: 10.7270/Q2S184RN
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15956
PNG
(Aminopyridine-Based Inhibitor 18b | N-(4-Amino-5-c...)
Show SMILES COc1cc(c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1)S(C)(=O)=O
Show InChI InChI=1S/C20H24N4O6S/c1-11(2)30-20-13(10-21)14(22)8-18(24-20)23-19(25)7-12-6-16(29-4)17(31(5,26)27)9-15(12)28-3/h6,8-9,11H,7H2,1-5H3,(H3,22,23,24,25)
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1n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274485
PNG
(2-(2-(3-Amino-4-chlorophenyl)-8-chloroimidazo[1,2-...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cccn12)-c1ccc(Cl)c(N)c1
Show InChI InChI=1S/C20H22Cl2N4O/c1-3-4-9-25(2)18(27)12-17-19(13-7-8-14(21)16(23)11-13)24-20-15(22)6-5-10-26(17)20/h5-8,10-11H,3-4,9,12,23H2,1-2H3
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1.04n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50061077
PNG
((1S,2R,3S)-1-Benzo[1,3]dioxol-5-yl-3-[2-(2-hydroxy...)
Show SMILES CCCOc1ccc2[C@@H]([C@H]([C@@H](c2c1)c1ccc(OC)cc1OCCO)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H30O8/c1-3-11-34-19-6-7-20-22(14-19)27(21-8-5-18(33-2)15-24(21)35-12-10-30)28(29(31)32)26(20)17-4-9-23-25(13-17)37-16-36-23/h4-9,13-15,26-28,30H,3,10-12,16H2,1-2H3,(H,31,32)/t26-,27+,28+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)


J Med Chem 41: 3261-75 (1998)


Article DOI: 10.1021/jm980217s
BindingDB Entry DOI: 10.7270/Q20Z72D4
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM22032
PNG
(1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)isoq...)
Show SMILES CCC(C)N(C)C(=O)c1cc2ccccc2c(n1)-c1ccccc1Cl
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
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1.14n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274405
PNG
(CHEMBL485218 | N-Butyl-2-(8-chloro-2-(4-chloro-3-n...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cccn12)-c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C20H20Cl2N4O3/c1-3-4-9-24(2)18(27)12-17-19(23-20-15(22)6-5-10-25(17)20)13-7-8-14(21)16(11-13)26(28)29/h5-8,10-11H,3-4,9,12H2,1-2H3
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1.16n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159077
PNG
(2-[6,8-Dichloro-2-(4-chloro-phenyl)-imidazo[1,2-a]...)
Show SMILES CN(C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C22H16Cl3N3O/c1-27(17-5-3-2-4-6-17)20(29)12-19-21(14-7-9-15(23)10-8-14)26-22-18(25)11-16(24)13-28(19)22/h2-11,13H,12H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274217
PNG
(2-(6,8-Dichloro-2-(4-hydroxyphenyl)imidazo[1,2-a]p...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(O)cc1
Show InChI InChI=1S/C21H23Cl2N3O2/c1-3-9-25(10-4-2)19(28)12-18-20(14-5-7-16(27)8-6-14)24-21-17(23)11-15(22)13-26(18)21/h5-8,11,13,27H,3-4,9-10,12H2,1-2H3
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1.31n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232188
PNG
(CHEMBL4070141)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(Cl)cc1
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1.40n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL




Eur J Med Chem 126: 298-352 (2017)


BindingDB Entry DOI: 10.7270/Q2S184RN
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159102
PNG
(CHEMBL430139 | N-Benzyl-2-[6,8-dichloro-2-(4-chlor...)
Show SMILES CN(Cc1ccccc1)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H18Cl3N3O/c1-28(13-15-5-3-2-4-6-15)21(30)12-20-22(16-7-9-17(24)10-8-16)27-23-19(26)11-18(25)14-29(20)23/h2-11,14H,12-13H2,1H3
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1.40n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274562
PNG
(2-(6,8-dichloro-2-(thiazol-2-yl)H-imidazo[1,2-a]py...)
Show SMILES CN(C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1nccs1)c1ccccc1
Show InChI InChI=1S/C19H14Cl2N4OS/c1-24(13-5-3-2-4-6-13)16(26)10-15-17(19-22-7-8-27-19)23-18-14(21)9-12(20)11-25(15)18/h2-9,11H,10H2,1H3
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1.44n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50232179
PNG
(CHEMBL4105538)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(C)cc1Cl |(40.46,-5.09,;39.13,-5.86,;39.13,-7.4,;40.46,-8.17,;41.79,-7.4,;37.79,-8.17,;37.79,-9.71,;36.46,-10.48,;36.46,-12.02,;35.13,-12.8,;37.79,-12.79,;39.12,-12.03,;40.59,-12.5,;41.49,-11.26,;43.03,-11.26,;40.59,-10.01,;39.12,-10.48,;41.06,-13.97,;40.03,-15.1,;40.5,-16.57,;42.01,-16.89,;42.49,-18.35,;43.04,-15.73,;42.56,-14.28,;43.59,-13.12,)|
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1.5n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL




Eur J Med Chem 126: 298-352 (2017)


BindingDB Entry DOI: 10.7270/Q2S184RN
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274261
PNG
(4-(6,8-Dichloro-3-(2-(dipropylamino)-2-oxoethyl)im...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(OC(=O)CN)cc1
Show InChI InChI=1S/C23H26Cl2N4O3/c1-3-9-28(10-4-2)20(30)12-19-22(27-23-18(25)11-16(24)14-29(19)23)15-5-7-17(8-6-15)32-21(31)13-26/h5-8,11,14H,3-4,9-10,12-13,26H2,1-2H3
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1.52n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159093
PNG
(CHEMBL179432 | N,N-Dibutyl-2-[6-chloro-2-(4-chloro...)
Show SMILES CCCCN(CCCC)C(=O)Cc1c(nc2ccc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H27Cl2N3O/c1-3-5-13-27(14-6-4-2)22(29)15-20-23(17-7-9-18(24)10-8-17)26-21-12-11-19(25)16-28(20)21/h7-12,16H,3-6,13-15H2,1-2H3
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1.69n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat cerebral cortex


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50274350
PNG
(4-(6,8-Dichloro-3-(2-(dipropylamino)-2-oxoethyl)im...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(OC(=O)CCC(=O)OC)cc1
Show InChI InChI=1S/C26H29Cl2N3O5/c1-4-12-30(13-5-2)22(32)15-21-25(29-26-20(28)14-18(27)16-31(21)26)17-6-8-19(9-7-17)36-24(34)11-10-23(33)35-3/h6-9,14,16H,4-5,10-13,15H2,1-3H3
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1.69n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50232178
PNG
(CHEMBL4081285)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(Cl)cc1C |(28.23,-5.21,;26.9,-5.98,;26.9,-7.52,;28.23,-8.29,;29.57,-7.52,;25.56,-8.29,;25.56,-9.83,;24.24,-10.61,;24.24,-12.15,;22.9,-12.92,;25.56,-12.91,;26.89,-12.15,;28.36,-12.63,;29.27,-11.38,;30.81,-11.38,;28.36,-10.13,;26.89,-10.61,;28.84,-14.09,;27.8,-15.23,;28.28,-16.69,;29.78,-17.01,;30.26,-18.48,;30.82,-15.86,;30.34,-14.4,;31.36,-13.25,)|
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1.70n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL




Eur J Med Chem 126: 298-352 (2017)


BindingDB Entry DOI: 10.7270/Q2S184RN
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159076
PNG
(CHEMBL180279 | N-Butyl-2-(6,8-dichloro-2-phenyl-im...)
Show SMILES CCCCN(C)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccccc1
Show InChI InChI=1S/C20H21Cl2N3O/c1-3-4-10-24(2)18(26)12-17-19(14-8-6-5-7-9-14)23-20-16(22)11-15(21)13-25(17)20/h5-9,11,13H,3-4,10,12H2,1-2H3
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1.70n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
Benzodiazepine receptors; peripheral & central


(Rattus norvegicus (rat))
BDBM50232182
PNG
(CHEMBL4097327)
Show SMILES CCC(CC)C(=O)Cc1c(nn2c(C)cc(C)nc12)-c1ccc(C)cc1
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1.70n/an/an/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL




Eur J Med Chem 126: 298-352 (2017)


BindingDB Entry DOI: 10.7270/Q2S184RN
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50159086
PNG
(8-(2-Chloro-phenyl)-isoquinoline-3-carboxylic acid...)
Show SMILES CCC(C)N(C)C(=O)c1cc2cccc(-c3ccccc3Cl)c2cn1
Show InChI InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)20-12-15-8-7-10-16(18(15)13-23-20)17-9-5-6-11-19(17)22/h5-14H,4H2,1-3H3
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1.70n/an/an/an/an/an/an/an/a



Università degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]-PK11195 from peripheral benzodiazepine receptor of rat ovary


J Med Chem 48: 292-305 (2005)


Article DOI: 10.1021/jm049610q
BindingDB Entry DOI: 10.7270/Q2RR1XQ0
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM15908
PNG
(Aminopyridine-Based Inhibitor 6o | N-(4-Amino-5-cy...)
Show SMILES CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N
Show InChI InChI=1S/C18H20N4O4/c1-4-26-18-13(10-19)14(20)9-16(22-18)21-17(23)8-11-7-12(24-2)5-6-15(11)25-3/h5-7,9H,4,8H2,1-3H3,(H3,20,21,22,23)
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2n/an/an/an/an/an/an/an/a



Abbott Laboratories



Assay Description
Ser/Thr-kinase selectivity assays were performed using a radioactive FlashPlate-based assay platform. Substrate incorporated radioactivity was counte...


J Med Chem 49: 3563-80 (2006)


Article DOI: 10.1021/jm060199b
BindingDB Entry DOI: 10.7270/Q2P26WDX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase IV


(Rattus norvegicus (rat))
BDBM13792
PNG
(2-{[2-(3-aminopiperidin-1-yl)-5-methyl-4,6-dioxo-1...)
Show SMILES CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2C1=O
Show InChI InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3
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2 -49.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Bioorg Med Chem Lett 16: 6226-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.024
BindingDB Entry DOI: 10.7270/Q2MP51H4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11645
PNG
(2-{[8-(3-aminopiperidin-1-yl)-1,3-dimethyl-2,6-dio...)
Show SMILES Cn1c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3
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2 -49.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Bioorg Med Chem Lett 16: 6226-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.024
BindingDB Entry DOI: 10.7270/Q2MP51H4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM13792
PNG
(2-{[2-(3-aminopiperidin-1-yl)-5-methyl-4,6-dioxo-1...)
Show SMILES CN1C(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2C1=O
Show InChI InChI=1S/C19H20N6O2/c1-23-17(26)15-16(18(23)27)25(10-13-6-3-2-5-12(13)9-20)19(22-15)24-8-4-7-14(21)11-24/h2-3,5-6,14H,4,7-8,10-11,21H2,1H3
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2 -49.2n/an/an/an/an/a7.522



Abbott Laboratories



Assay Description
The DPP activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 355 nm and meas...


Bioorg Med Chem Lett 16: 6226-30 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.024
BindingDB Entry DOI: 10.7270/Q2MP51H4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50204648
PNG
(2-(6,8-dichloro-2-(thiazol-2-yl)H-imidazo[1,2-a]py...)
Show SMILES CCCN(CCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1nccs1
Show InChI InChI=1S/C18H20Cl2N4OS/c1-3-6-23(7-4-2)15(25)10-14-16(18-21-5-8-26-18)22-17-13(20)9-12(19)11-24(14)17/h5,8-9,11H,3-4,6-7,10H2,1-2H3
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2.07n/an/an/an/an/an/an/an/a



Universita degli Studi di Bari

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting


J Med Chem 51: 6876-88 (2008)


Article DOI: 10.1021/jm8006728
BindingDB Entry DOI: 10.7270/Q23B612K
More data for this
Ligand-Target Pair
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