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Compile Data Set for Download or QSAR

Found 68979 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
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))
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))
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
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
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



Université de Paris-Sud

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
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))
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
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
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
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



Université de Paris-Sud

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))
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
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
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
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
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



Université de Paris-Sud

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
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)
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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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))
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



Université de Paris-Sud

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
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



Université de Paris-Sud

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
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
Melatonin receptor


(Homo sapiens (Human))
BDBM50034110
PNG
(CHEMBL15060 | Melatonin,2-Phenyl | N-[2-(5-Methoxy...)
Show SMILES COc1ccc2[nH]c(c(CCNC(C)=O)c2c1)-c1ccccc1
Show InChI InChI=1S/C19H20N2O2/c1-13(22)20-11-10-16-17-12-15(23-2)8-9-18(17)21-19(16)14-6-4-3-5-7-14/h3-9,12,21H,10-11H2,1-2H3,(H,20,22)
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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))
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
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
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
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
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
Bradykinin B1 receptor


(Homo sapiens (Human))
BDBM50089314
PNG
(CHEMBL405182 | H-Lys-Arg-Pro-Hyp-Gly-Igl-Ser-D-BT-...)
Show SMILES NCCCCC(N)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)NC(C1Cc2ccccc2C1)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CSc2ccccc2N(CC(O)=O)C1=O
Show InChI InChI=1S/C49H69N13O12S/c50-16-6-5-11-31(51)42(68)56-32(12-7-17-54-49(52)53)46(72)60-18-8-14-36(60)48(74)61-23-30(64)21-37(61)44(70)55-22-39(65)59-41(29-19-27-9-1-2-10-28(27)20-29)45(71)57-33(25-63)43(69)58-34-26-75-38-15-4-3-13-35(38)62(47(34)73)24-40(66)67/h1-4,9-10,13,15,29-34,36-37,41,63-64H,5-8,11-12,14,16-26,50-51H2,(H,55,70)(H,56,68)(H,57,71)(H,58,69)(H,59,65)(H,66,67)(H4,52,53,54)/t30?,31?,32-,33+,34-,36+,37+,41?/m1/s1
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0.0230n/an/an/an/an/an/an/an/a



Universités Montpellier I et II

Curated by ChEMBL


Assay Description
Ability to bind to human cloned B1 receptor in competition binding experiments with [3H][des-Arg10,Leu9]-Kallidin.


J Med Chem 43: 2382-6 (2000)


Article DOI: 10.1021/jm990961s
BindingDB Entry DOI: 10.7270/Q2S181QZ
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50341578
PNG
(3-[4-(3-Aminopropoxy)-7-chloro-3-(3,5-dimethylphen...)
Show SMILES Cc1cc(C)cc(c1)-c1cnc2cc(Cl)c(cc2c1OCCCN)-c1cccc(O)c1
Show InChI InChI=1S/C26H25ClN2O2/c1-16-9-17(2)11-19(10-16)23-15-29-25-14-24(27)21(18-5-3-6-20(30)12-18)13-22(25)26(23)31-8-4-7-28/h3,5-6,9-15,30H,4,7-8,28H2,1-2H3
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0.0250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting


J Med Chem 54: 2351-8 (2011)


Article DOI: 10.1021/jm101501b
BindingDB Entry DOI: 10.7270/Q2668DH8
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM158504
PNG
(US9034854, EE | US9040509, EE | US9561238, EE)
Show SMILES CC12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19?,20+/m1/s1
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US Patent
0.0250 -60.5n/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
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50341575
PNG
(7-Chloro-3-(3,5-dimethylphenyl)-6-(1-methyl-1H-pyr...)
Show SMILES Cc1cc(C)cc(c1)-c1cnc2cc(Cl)c(cc2c1OCC[C@H]1CCCCN1)-c1cnn(C)c1
Show InChI InChI=1S/C28H31ClN4O/c1-18-10-19(2)12-20(11-18)25-16-31-27-14-26(29)23(21-15-32-33(3)17-21)13-24(27)28(25)34-9-7-22-6-4-5-8-30-22/h10-17,22,30H,4-9H2,1-3H3/t22-/m1/s1
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0.0250n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of I125-somatostatin-14 from human SST2 expressed in CHO cells after 3 hrs by scintillation counting


J Med Chem 54: 2351-8 (2011)


Article DOI: 10.1021/jm101501b
BindingDB Entry DOI: 10.7270/Q2668DH8
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))
BDBM50417035
PNG
(CHEMBL1257993)
Show SMILES Fc1ccccc1-c1cnc(NC[C@H]2CC[C@@]3(CN(C(=O)O3)c3ccccn3)CC2)cn1
Show InChI InChI=1S/C24H24FN5O2/c25-19-6-2-1-5-18(19)20-14-29-21(15-27-20)28-13-17-8-10-24(11-9-17)16-30(23(31)32-24)22-7-3-4-12-26-22/h1-7,12,14-15,17H,8-11,13,16H2,(H,28,29)/t17-,24-
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0.0251n/an/an/an/an/an/an/an/a



GlaxoSmithKline SpA

Curated by ChEMBL


Assay Description
Antagonist activity at human NPY Y5 receptor


Bioorg Med Chem Lett 20: 6103-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.041
BindingDB Entry DOI: 10.7270/Q2JM2BWB
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50093263
PNG
(CHEMBL133416 | Cyclopropanecarboxylic acid (4,9-di...)
Show SMILES COc1ccc2ccc(OC)c3C(CNC(=O)C4CC4)CCc1c23
Show InChI InChI=1S/C20H23NO3/c1-23-16-9-6-12-7-10-17(24-2)19-14(5-8-15(16)18(12)19)11-21-20(22)13-3-4-13/h6-7,9-10,13-14H,3-5,8,11H2,1-2H3,(H,21,22)
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0.0260n/an/an/an/an/an/an/an/a



Université de Paris-Sud

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
Coagulation factor X


(Homo sapiens (Human))
BDBM12693
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-(2-{[(3R)-3-h...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(c2CCN(C(=O)c12)c1ccc(cc1)-c1ccccc1CN1CC[C@@H](O)C1)C(F)(F)F
Show InChI InChI=1S/C31H27F3N6O3/c32-31(33,34)28-24-12-14-39(30(42)27(24)40(36-28)21-9-10-26-25(15-21)29(35)37-43-26)20-7-5-18(6-8-20)23-4-2-1-3-19(23)16-38-13-11-22(41)17-38/h1-10,15,22,41H,11-14,16-17H2,(H2,35,37)/t22-/m1/s1
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0.0300 -59.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


Bioorg Med Chem Lett 16: 4141-7 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.069
BindingDB Entry DOI: 10.7270/Q26T0JW1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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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0.0300n/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 in presence of 1% human serum 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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50122681
PNG
(CHEMBL27855 | N-[2'-(3,4-Dimethyl-isoxazol-5-ylsul...)
Show SMILES CN(Cc1cc(ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)-c1ncco1)C(=O)C(C)(C)C
Show InChI InChI=1S/C27H30N4O5S/c1-17-18(2)29-36-24(17)30-37(33,34)23-10-8-7-9-22(23)21-12-11-19(25-28-13-14-35-25)15-20(21)16-31(6)26(32)27(3,4)5/h7-15,30H,16H2,1-6H3
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0.0300n/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))
BDBM50030751
PNG
(CHEMBL3342334)
Show SMILES CN(C)CC#Cc1cc(F)c(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1F
Show InChI InChI=1S/C35H31F2N5O4S2/c1-41(2)15-6-9-22-18-26(37)28(19-25(22)36)46-17-7-13-30-31(33(44)45)39-35(48-30)42-16-14-21-8-5-10-23(24(21)20-42)32(43)40-34-38-27-11-3-4-12-29(27)47-34/h3-5,8,10-12,18-19H,7,13-17,20H2,1-2H3,(H,44,45)(H,38,40,43)
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0.0300n/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))
BDBM50093264
PNG
(CHEMBL130214 | N-(8-Methoxy-acenaphthen-1-ylmethyl...)
Show SMILES CCCC(=O)NCC1Cc2cccc3ccc(OC)c1c23
Show InChI InChI=1S/C18H21NO2/c1-3-5-16(20)19-11-14-10-13-7-4-6-12-8-9-15(21-2)18(14)17(12)13/h4,6-9,14H,3,5,10-11H2,1-2H3,(H,19,20)
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0.0300n/an/an/an/an/an/an/an/a



Université de Paris-Sud

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
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