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Compile Data Set for Download or QSAR

Found 85752 hits with Last Name = 'li' and Initial = 'c'   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122692
PNG
(CHEMBL282336 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C31H27F3N4O5S/c1-19-20(2)36-43-29(19)37-44(40,41)27-7-5-4-6-26(27)25-13-10-22(30-35-14-15-42-30)17-23(25)18-38(3)28(39)16-21-8-11-24(12-9-21)31(32,33)34/h4-15,17,37H,16,18H2,1-3H3
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0.00100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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0.00140n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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0.00140n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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0.00140n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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0.00150n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122693
PNG
(CHEMBL29346 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsul...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)CCc1ccccc1
Show InChI InChI=1S/C31H30N4O5S/c1-21-22(2)33-40-30(21)34-41(37,38)28-12-8-7-11-27(28)26-15-14-24(31-32-17-18-39-31)19-25(26)20-35(3)29(36)16-13-23-9-5-4-6-10-23/h4-12,14-15,17-19,34H,13,16,20H2,1-3H3
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0.00400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122706
PNG
(2'-(3-Methyl-2-oxo-imidazolidin-1-ylmethyl)-4'-oxa...)
Show SMILES CN1CCN(Cc2cc(ccc2-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)-c2ncco2)C1=O
Show InChI InChI=1S/C25H25N5O5S/c1-16-17(2)27-35-23(16)28-36(32,33)22-7-5-4-6-21(22)20-9-8-18(24-26-10-13-34-24)14-19(20)15-30-12-11-29(3)25(30)31/h4-10,13-14,28H,11-12,15H2,1-3H3
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0.00400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122694
PNG
(2'-(3,3-Dimethyl-2-oxo-pyrrolidin-1-ylmethyl)-4'-o...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2CN2CCC(C)(C)C2=O)-c2ncco2)c1C
Show InChI InChI=1S/C27H28N4O5S/c1-17-18(2)29-36-24(17)30-37(33,34)23-8-6-5-7-22(23)21-10-9-19(25-28-12-14-35-25)15-20(21)16-31-13-11-27(3,4)26(31)32/h5-10,12,14-15,30H,11,13,16H2,1-4H3
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122686
PNG
(1-Methyl-1H-indole-2-carboxylic acid [2'-(3,4-dime...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)c1cc2ccccc2n1C
Show InChI InChI=1S/C32H29N5O5S/c1-20-21(2)34-42-30(20)35-43(39,40)29-12-8-6-10-26(29)25-14-13-23(31-33-15-16-41-31)17-24(25)19-36(3)32(38)28-18-22-9-5-7-11-27(22)37(28)4/h5-18,35H,19H2,1-4H3
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Trypsin I


(Bos taurus (bovine))
BDBM50124947
PNG
(CHEMBL453539)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
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0.00800n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins


Eur J Med Chem 155: 695-704 (2018)

More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093262
PNG
(CHEMBL131252 | N-(9-Methoxy-2,3-dihydro-1H-phenale...)
Show SMILES CCCC(=O)NCC1CCc2cccc3ccc(OC)c1c23
Show InChI InChI=1S/C19H23NO2/c1-3-5-17(21)20-12-15-9-8-13-6-4-7-14-10-11-16(22-2)19(15)18(13)14/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,20,21)
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0.00800n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


Article DOI: 10.1021/jm000922c
BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122715
PNG
(3,5-Dichloro-N-[2'-(3,4-dimethyl-isoxazol-5-ylsulf...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C29H24Cl2N4O5S/c1-17-18(2)33-40-27(17)34-41(37,38)26-7-5-4-6-25(26)24-9-8-19(28-32-10-11-39-28)12-21(24)16-35(3)29(36)20-13-22(30)15-23(31)14-20/h4-15,34H,16H2,1-3H3
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0.00900n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50457929
PNG
(CHEMBL104951)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O)c1ccccn1
Show InChI InChI=1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)
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<0.0100n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50457933
PNG
(CHEMBL327265)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30)
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<0.0100n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50457929
PNG
(CHEMBL104951)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O)c1ccccn1
Show InChI InChI=1S/C22H18Cl2F2N8O2/c23-15-4-5-16(34-13-27-12-32-34)14(7-15)8-29-19(35)10-33-18(24)9-30-20(21(33)36)31-11-22(25,26)17-3-1-2-6-28-17/h1-7,9,12-13H,8,10-11H2,(H,29,35)(H,30,31)
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<0.0100n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin)


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM50464108
PNG
(CHEMBL4241824)
Show SMILES Cc1cc(C)n(n1)-c1cccc(c1)[C@@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)CC(O)=O
Show InChI InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to human integrin alphaVbeta6 assessed as dissociation constant up to 48 hrs by liquid scintillation counting


J Med Chem 61: 8417-8443 (2018)

More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122676
PNG
(CHEMBL274489 | N-[2'-(4,5-Dimethyl-isoxazol-3-ylsu...)
Show SMILES CN(C(=O)CC(C)(C)C)c1cc(ccc1-c1ccccc1S(=O)(=O)Nc1noc(C)c1C)-c1ncco1
Show InChI InChI=1S/C27H30N4O5S/c1-17-18(2)36-29-25(17)30-37(33,34)23-10-8-7-9-21(23)20-12-11-19(26-28-13-14-35-26)15-22(20)31(6)24(32)16-27(3,4)5/h7-15H,16H2,1-6H3,(H,29,30)
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0.0100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122712
PNG
(CHEMBL440780 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C30H28N4O5S/c1-20-21(2)32-39-29(20)33-40(36,37)27-12-8-7-11-26(27)25-14-13-23(30-31-15-16-38-30)18-24(25)19-34(3)28(35)17-22-9-5-4-6-10-22/h4-16,18,33H,17,19H2,1-3H3
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0.0100n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030759
PNG
(CHEMBL3342194)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1cccn1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C33H28N6O4S2/c40-30(37-32-35-26-8-1-2-9-27(26)44-32)24-7-3-6-21-15-18-38(20-25(21)24)33-36-29(31(41)42)28(45-33)10-4-19-43-23-13-11-22(12-14-23)39-17-5-16-34-39/h1-3,5-9,11-14,16-17H,4,10,15,18-20H2,(H,41,42)(H,35,37,40)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50457933
PNG
(CHEMBL327265)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cncn2)c1=O
Show InChI InChI=1S/C22H18Cl2F2N8O3/c23-15-4-5-16(33-13-27-12-31-33)14(7-15)8-28-19(35)10-32-18(24)9-29-20(21(32)36)30-11-22(25,26)17-3-1-2-6-34(17)37/h1-7,9,12-13H,8,10-11H2,(H,28,35)(H,29,30)
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<0.0100n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of thrombin (unknown origin)


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0100n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093275
PNG
(CHEMBL132802 | N-(9-Methoxy-2,3-dihydro-1H-phenale...)
Show SMILES COc1ccc2cccc3CCC(CNC(C)=O)c1c23
Show InChI InChI=1S/C17H19NO2/c1-11(19)18-10-14-7-6-12-4-3-5-13-8-9-15(20-2)17(14)16(12)13/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,18,19)
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0.0100n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


Article DOI: 10.1021/jm000922c
BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030752
PNG
(CHEMBL3342333)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-9-23-14-15-24(20-27(23)36)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-22-8-5-10-25(26(22)21-41)32(42)39-34-37-28-11-3-4-12-29(28)46-34/h3-5,8,10-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030754
PNG
(CHEMBL3342332)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)c(F)c1
Show InChI InChI=1S/C35H32FN5O4S2/c1-40(2)17-6-8-22-14-15-28(26(36)20-22)45-19-7-13-30-31(33(43)44)38-35(47-30)41-18-16-23-9-5-10-24(25(23)21-41)32(42)39-34-37-27-11-3-4-12-29(27)46-34/h3-5,9-12,14-15,20H,7,13,16-19,21H2,1-2H3,(H,43,44)(H,37,39,42)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030758
PNG
(CHEMBL3342195)
Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
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<0.0100n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093293
PNG
(CHEMBL336054 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES CCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
Show InChI InChI=1S/C19H23NO3/c1-4-17(21)20-11-13-5-8-14-15(22-2)9-6-12-7-10-16(23-3)19(13)18(12)14/h6-7,9-10,13H,4-5,8,11H2,1-3H3,(H,20,21)
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0.0120n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


Article DOI: 10.1021/jm000922c
BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
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0.0130n/an/an/an/an/an/an/an/a



Hefei University of Technology

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using S-2765 as substrate after 30 mins by spectrophotometric method


Eur J Med Chem 146: 299-317 (2018)

More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50117108
PNG
(4-[3-(2-Furan-2-yl-8-methyl-8H-pyrazolo[4,3-e][1,2...)
Show SMILES Cn1cc2c(n1)nc(NC(=O)Nc1cc[nH+]cc1)n1nc(nc21)-c1ccco1
Show InChI InChI=1S/C17H13N9O2/c1-25-9-11-13(23-25)21-16(22-17(27)19-10-4-6-18-7-5-10)26-15(11)20-14(24-26)12-3-2-8-28-12/h2-9H,1H3,(H2,18,19,21,22,23,27)/p+1
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0.0140n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Trieste

Curated by ChEMBL


Assay Description
Displacement of [3H]MRE3008-F20 from human adenosine A3 receptor expressed in HEK293 cells


J Med Chem 49: 1720-9 (2006)


Article DOI: 10.1021/jm051147+
BindingDB Entry DOI: 10.7270/Q26974CT
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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US Patent
0.0150 -61.8n/an/an/an/an/a7.525



Pantarhei Bioscience B.V.

US Patent


Assay Description
The method employed was adapted from the scientific literature and described in detail by Osboum et al. (1993, Biochemistry, 32, 6229-6236). Recombin...


US Patent US9040509 (2015)


BindingDB Entry DOI: 10.7270/Q2Z036WK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50093286
PNG
(CHEMBL336509 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES COc1ccc2ccc(OC)c3C(CNC(C)=O)CCc1c23
Show InChI InChI=1S/C18H21NO3/c1-11(20)19-10-13-4-7-14-15(21-2)8-5-12-6-9-16(22-3)18(13)17(12)14/h5-6,8-9,13H,4,7,10H2,1-3H3,(H,19,20)
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0.0150n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


Article DOI: 10.1021/jm000922c
BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9236
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12
Show InChI InChI=1S/C28H38N2O8S/c1-19(2)16-30(39(33,34)22-11-9-21(35-3)10-12-22)17-25(31)24(15-20-7-5-4-6-8-20)29-28(32)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
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Article
PubMed
0.0150 -61.8n/an/an/an/an/a6.425



University of Illinois at Chicago



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 12: 1993-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00300-1
BindingDB Entry DOI: 10.7270/Q2SJ1HS5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50093279
PNG
(CHEMBL340832 | N-(4,9-Dimethoxy-2,3-dihydro-1H-phe...)
Show SMILES CCCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
Show InChI InChI=1S/C20H25NO3/c1-4-5-18(22)21-12-14-6-9-15-16(23-2)10-7-13-8-11-17(24-3)20(14)19(13)15/h7-8,10-11,14H,4-6,9,12H2,1-3H3,(H,21,22)
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0.0160n/an/an/an/an/an/an/an/a



Paris-Sud University

Curated by ChEMBL


Assay Description
Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)


J Med Chem 43: 4051-62 (2000)


Article DOI: 10.1021/jm000922c
BindingDB Entry DOI: 10.7270/Q20Z72JX
More data for this
Ligand-Target Pair
ITGAV/ITGB6


(Homo sapiens (Human))
BDBM50464104
PNG
(CHEMBL4244784)
Show SMILES OC(=O)C[C@H](CN1CC[C@@H](CCc2ccc3CCCNc3n2)C1)c1cccc(c1)C1CCOC1
Show InChI InChI=1S/C28H37N3O3/c32-27(33)16-25(23-4-1-3-22(15-23)24-11-14-34-19-24)18-31-13-10-20(17-31)6-8-26-9-7-21-5-2-12-29-28(21)30-26/h1,3-4,7,9,15,20,24-25H,2,5-6,8,10-14,16-19H2,(H,29,30)(H,32,33)/t20-,24?,25-/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



University of Strathclyde

Curated by ChEMBL


Assay Description
Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay


J Med Chem 61: 8417-8443 (2018)

More data for this
Ligand-Target Pair
n-AChR


(MOUSE)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0200n/an/an/an/an/an/an/an/a



University of Colorado

Curated by PDSP Ki Database




J Pharmacol Exp Ther 285: 377-86 (1998)


BindingDB Entry DOI: 10.7270/Q20000MP
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50043287
PNG
(CHEMBL33415 | Melatonin,2-Bromo | N-[2-(2-Bromo-5-...)
Show SMILES COc1ccc2[nH]c(Br)c(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
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0.0200n/an/an/an/an/an/an/an/a



Universit&aagrove; degli Studi di Milano

Curated by PDSP Ki Database




Br J Pharmacol 124: 485-92 (1998)


Article DOI: 10.1038/sj.bjp.0701860
BindingDB Entry DOI: 10.7270/Q29885KW
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122700
PNG
(4'-Oxazol-2-yl-2'-(3-trifluoromethyl-pyrazol-1-ylm...)
Show SMILES Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(cc2Cn2ccc(n2)C(F)(F)F)-c2ncco2)c1C
Show InChI InChI=1S/C25H20F3N5O4S/c1-15-16(2)31-37-23(15)32-38(34,35)21-6-4-3-5-20(21)19-8-7-17(24-29-10-12-36-24)13-18(19)14-33-11-9-22(30-33)25(26,27)28/h3-13,32H,14H2,1-2H3
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0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122697
PNG
(2'-[(Methyl-phenyl-amino)-methyl]-4'-oxazol-2-yl-b...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)c1ccccc1
Show InChI InChI=1S/C28H26N4O4S/c1-19-20(2)30-36-27(19)31-37(33,34)26-12-8-7-11-25(26)24-14-13-21(28-29-15-16-35-28)17-22(24)18-32(3)23-9-5-4-6-10-23/h4-17,31H,18H2,1-3H3
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0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122707
PNG
(CHEMBL281659 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsu...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)CC(C)(C)C
Show InChI InChI=1S/C28H32N4O5S/c1-18-19(2)30-37-26(18)31-38(34,35)24-10-8-7-9-23(24)22-12-11-20(27-29-13-14-36-27)15-21(22)17-32(6)25(33)16-28(3,4)5/h7-15,31H,16-17H2,1-6H3
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0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against human endothelin A receptor expressed in CHO cells


J Med Chem 46: 125-37 (2002)


Article DOI: 10.1021/jm020289q
BindingDB Entry DOI: 10.7270/Q2348M3R
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50030756
PNG
(CHEMBL3342197)
Show SMILES CN(C)CC#Cc1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C35H33N5O4S2/c1-39(2)19-6-8-23-14-16-25(17-15-23)44-21-7-13-30-31(33(42)43)37-35(46-30)40-20-18-24-9-5-10-26(27(24)22-40)32(41)38-34-36-28-11-3-4-12-29(28)45-34/h3-5,9-12,14-17H,7,13,18-22H2,1-2H3,(H,42,43)(H,36,38,41)
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0.0200n/an/an/an/an/an/an/an/a



AbbVie Inc

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay


ACS Med Chem Lett 5: 1088-93 (2014)


Article DOI: 10.1021/ml5001867
BindingDB Entry DOI: 10.7270/Q2VX0J43
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50369022
PNG
(CHEMBL1788197)
Show SMILES CCCN(CCCc1ccccc1)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
Show InChI InChI=1S/C25H30N2O/c1-2-14-27(15-6-9-19-7-4-3-5-8-19)22-12-10-20-11-13-24-25(23(20)16-22)21(18-28)17-26-24/h3-5,7-8,11,13,17-18,22,26H,2,6,9-10,12,14-16H2,1H3/t22-/m1/s1
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<0.0200n/an/an/an/an/an/an/an/a



Upjohn Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.


J Med Chem 38: 2217-30 (1995)


Article DOI: 10.1021/jm00012a022
BindingDB Entry DOI: 10.7270/Q28G8MBW
More data for this
Ligand-Target Pair
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