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Compile Data Set for Download or QSAR

Found 3590 hits with Last Name = 'lee' and Initial = 't'   
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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0316n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50296345
PNG
((1R,2R,4S,5R,7S)-7-(2-hydroxy-2,2-di-thiophen-2-yl...)
Show SMILES C[N+]1(C)[C@@H]2C[C@H](C[C@@H]1[C@@H]1O[C@H]21)OC(=O)C(O)(c1cccs1)c1cccs1 |TLB:11:5:1:8.10|
Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13-,16-,17+/m1/s1
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0.0340n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084436
PNG
(CHEMBL3426693)
Show SMILES Cc1cc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1/C40H43N5O6/c1-26-23-27(24-41-25-36(47)31-12-15-35(46)39-32(31)13-16-37(48)44-39)11-14-33(26)42-38(49)19-22-45-20-17-29(18-21-45)51-40(50)43-34-10-6-5-9-30(34)28-7-3-2-4-8-28/h2-16,23,29,36,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t36-/s2
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0.0501n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084443
PNG
(CHEMBL3426687)
Show SMILES O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C39H41N5O6/c45-34-16-14-31(32-15-17-36(47)43-38(32)34)35(46)25-40-24-26-10-12-28(13-11-26)41-37(48)20-23-44-21-18-29(19-22-44)50-39(49)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-17,29,35,40,45-46H,18-25H2,(H,41,48)(H,42,49)(H,43,47)/t35-/s2
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0.0794n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
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0.0890n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084432
PNG
(CHEMBL3426697)
Show SMILES O[C@@H](CNCCCCCNC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C37H45N5O6/c43-32-15-13-29(30-14-16-35(46)41-36(30)32)33(44)25-38-20-7-2-8-21-39-34(45)19-24-42-22-17-27(18-23-42)48-37(47)40-31-12-6-5-11-28(31)26-9-3-1-4-10-26/h1,3-6,9-16,27,33,38,43-44H,2,7-8,17-25H2,(H,39,45)(H,40,47)(H,41,46)/t33-/s2
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0.100n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
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0.110n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288943
PNG
(CHEMBL154519 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H51N5O6S/c1-38(2,3)42-37(47)33-21-27-15-8-9-16-28(27)22-43(33)23-34(44)31(20-25-12-6-5-7-13-25)40-36(46)32(24-50(4,48)49)41-35(45)30-19-18-26-14-10-11-17-29(26)39-30/h5-7,10-14,17-19,27-28,31-34,44H,8-9,15-16,20-24H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t27-,28+,31-,32-,33-,34+/m0/s1
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0.113n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
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0.120n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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0.126n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337881
PNG
((R)-1-(9-(2-hydroxy-2-(4-hydroxy-3-(hydroxymethyl)...)
Show SMILES OCc1cc(ccc1O)[C@@H](O)CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1 |r|
Show InChI InChI=1S/C36H49N3O5/c40-27-30-25-29(17-18-34(30)41)35(42)26-37-21-11-4-2-1-3-5-12-22-39-23-19-31(20-24-39)44-36(43)38-33-16-10-9-15-32(33)28-13-7-6-8-14-28/h6-10,13-18,25,31,35,37,40-42H,1-5,11-12,19-24,26-27H2,(H,38,43)/t35-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337880
PNG
((R)-1-(9-(2-(3-formamido-4-hydroxyphenyl)-2-hydrox...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c(NC=O)c1 |r|
Show InChI InChI=1S/C36H48N4O5/c41-27-38-33-25-29(17-18-34(33)42)35(43)26-37-21-11-4-2-1-3-5-12-22-40-23-19-30(20-24-40)45-36(44)39-32-16-10-9-15-31(32)28-13-7-6-8-14-28/h6-10,13-18,25,27,30,35,37,42-43H,1-5,11-12,19-24,26H2,(H,38,41)(H,39,44)/t35-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288941
PNG
((3S,4aS,8aS)-2-((2R,3S)-2-Hydroxy-3-{(R)-2-[2-(5-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1nccc2c(O)cccc12)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C41H57N5O7S/c1-40(2,3)45-38(50)33-22-27-15-10-11-16-28(27)24-46(33)25-35(48)32(21-26-13-8-7-9-14-26)43-39(51)37(41(4,5)54(6,52)53)44-36(49)23-31-29-17-12-18-34(47)30(29)19-20-42-31/h7-9,12-14,17-20,27-28,32-33,35,37,47-48H,10-11,15-16,21-25H2,1-6H3,(H,43,51)(H,44,49)(H,45,50)/t27-,28+,32-,33-,35+,37+/m0/s1
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0.151n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084439
PNG
(CHEMBL3426691)
Show SMILES COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)ccc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C40H43N5O7/c1-51-36-23-28(12-11-27(36)24-41-25-35(47)31-13-15-34(46)39-32(31)14-16-37(48)44-39)42-38(49)19-22-45-20-17-29(18-21-45)52-40(50)43-33-10-6-5-9-30(33)26-7-3-2-4-8-26/h2-16,23,29,35,41,46-47H,17-22,24-25H2,1H3,(H,42,49)(H,43,50)(H,44,48)/t35-/s2
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0.158n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288942
PNG
(CHEMBL154692 | {(R)-1-[(1S,2R)-1-Benzyl-3-((3S,4aS...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C38H56N4O7S/c1-37(2,3)41-34(44)31-22-28-19-13-14-20-29(28)23-42(31)24-32(43)30(21-26-15-9-7-10-16-26)39-35(45)33(38(4,5)50(6,47)48)40-36(46)49-25-27-17-11-8-12-18-27/h7-12,15-18,28-33,43H,13-14,19-25H2,1-6H3,(H,39,45)(H,40,46)(H,41,44)/t28-,29+,30-,31-,32+,33+/m0/s1
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0.162n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50288939
PNG
(CHEMBL345187 | Quinoline-2-carboxylic acid {(R)-1-...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
Show InChI InChI=1S/C40H55N5O6S/c1-39(2,3)44-37(48)33-23-28-17-10-11-18-29(28)24-45(33)25-34(46)32(22-26-14-8-7-9-15-26)42-38(49)35(40(4,5)52(6,50)51)43-36(47)31-21-20-27-16-12-13-19-30(27)41-31/h7-9,12-16,19-21,28-29,32-35,46H,10-11,17-18,22-25H2,1-6H3,(H,42,49)(H,43,47)(H,44,48)/t28-,29+,32-,33-,34+,35+/m0/s1
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0.172n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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0.180n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084424
PNG
(CHEMBL3426705)
Show SMILES CN(C(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1C |r|
Show InChI InChI=1/C41H45N5O6/c1-27-24-28(25-42-26-37(48)32-13-16-36(47)40-33(32)14-17-38(49)44-40)12-15-35(27)45(2)39(50)20-23-46-21-18-30(19-22-46)52-41(51)43-34-11-7-6-10-31(34)29-8-4-3-5-9-29/h3-17,24,30,37,42,47-48H,18-23,25-26H2,1-2H3,(H,43,51)(H,44,49)/t37-/s2
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0.200n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084440
PNG
(CHEMBL3426690)
Show SMILES O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)cc1Cl)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C39H40ClN5O6/c40-32-22-27(11-10-26(32)23-41-24-35(47)30-12-14-34(46)38-31(30)13-15-36(48)44-38)42-37(49)18-21-45-19-16-28(17-20-45)51-39(50)43-33-9-5-4-8-29(33)25-6-2-1-3-7-25/h1-15,22,28,35,41,46-47H,16-21,23-24H2,(H,42,49)(H,43,50)(H,44,48)/t35-/s2
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0.200n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084442
PNG
(CHEMBL3426688)
Show SMILES O[C@@H](CNCc1ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)c1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C39H40ClN5O6/c40-31-22-25(23-41-24-35(47)29-11-14-34(46)38-30(29)12-15-36(48)44-38)10-13-33(31)42-37(49)18-21-45-19-16-27(17-20-45)51-39(50)43-32-9-5-4-8-28(32)26-6-2-1-3-7-26/h1-15,22,27,35,41,46-47H,16-21,23-24H2,(H,42,49)(H,43,50)(H,44,48)/t35-/s2
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0.200n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Cysteinyl leukotriene receptor


(Homo sapiens (Human))
BDBM50009075
PNG
(CHEMBL22033 | ICI 198615 | ICI-198615 | [1-(4-Benz...)
Show SMILES COc1cc(ccc1Cn1ncc2ccc(NC(=O)OC3CCCC3)cc12)C(=O)NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)
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0.200n/an/an/an/an/an/an/an/a



Rorer Central Research

Curated by ChEMBL




J Med Chem 33: 2828-41 (1990)


BindingDB Entry DOI: 10.7270/Q29C6WDM
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125155
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(6bR,10aS)-1,2,6b,9,...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3OCCN2c13
Show InChI InChI=1S/C23H26FN3O2/c24-15-6-7-17(19(25)13-15)21(28)4-2-9-26-10-8-20-18(14-26)16-3-1-5-22-23(16)27(20)11-12-29-22/h1,3,5-7,13,18,20H,2,4,8-12,14,25H2/t18-,20-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244153
PNG
(CHEMBL4087636)
PDB
MMDB

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0.240n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125161
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(6bR,10aS)-1,2,6b,9,...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCN2c13
Show InChI InChI=1S/C23H26FN3OS/c24-15-6-7-17(19(25)13-15)21(28)4-2-9-26-10-8-20-18(14-26)16-3-1-5-22-23(16)27(20)11-12-29-22/h1,3,5-7,13,18,20H,2,4,8-12,14,25H2/t18-,20-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244170
PNG
(CHEMBL4082941)
PDB
MMDB

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0.310n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084426
PNG
(CHEMBL3426703)
Show SMILES COc1cc(N(C)C(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C41H44ClN5O7/c1-46(34-23-37(53-2)27(22-32(34)42)24-43-25-36(49)30-12-14-35(48)40-31(30)13-15-38(50)45-40)39(51)18-21-47-19-16-28(17-20-47)54-41(52)44-33-11-7-6-10-29(33)26-8-4-3-5-9-26/h3-15,22-23,28,36,43,48-49H,16-21,24-25H2,1-2H3,(H,44,52)(H,45,50)/t36-/s2
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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084433
PNG
(CHEMBL3426696)
Show SMILES COc1cc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1/C41H45N5O7/c1-26-22-28(24-42-25-36(48)31-12-14-35(47)40-32(31)13-15-38(49)45-40)37(52-2)23-34(26)43-39(50)18-21-46-19-16-29(17-20-46)53-41(51)44-33-11-7-6-10-30(33)27-8-4-3-5-9-27/h3-15,22-23,29,36,42,47-48H,16-21,24-25H2,1-2H3,(H,43,50)(H,44,51)(H,45,49)/t36-/s2
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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084431
PNG
(CHEMBL3426698)
Show SMILES O[C@@H](CNC[C@H]1CC[C@@H](CC1)NC(=O)CCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r,wU:5.4,wD:1.0,8.11,(.27,-3.7,;1.33,-3.08,;2.67,-3.85,;2.67,-5.39,;4.01,-6.16,;4.01,-7.7,;5.35,-8.47,;5.35,-10.01,;4.01,-10.78,;2.68,-10.01,;2.68,-8.47,;4.01,-12.32,;5.35,-13.09,;6.42,-12.47,;5.35,-14.63,;6.69,-15.4,;6.69,-16.94,;8.03,-17.71,;8.03,-19.25,;6.69,-20.02,;5.36,-19.25,;5.36,-17.71,;6.69,-21.56,;5.35,-22.33,;4.29,-21.71,;5.35,-23.87,;4.02,-24.64,;2.68,-23.86,;1.35,-24.63,;1.34,-26.17,;2.67,-26.94,;4.01,-26.18,;5.34,-26.95,;6.68,-26.19,;8.01,-26.96,;8,-28.5,;6.66,-29.27,;5.33,-28.49,;1.33,-1.54,;2.66,-.77,;2.66,.77,;1.33,1.54,;1.33,2.77,;,.77,;-1.33,1.54,;-2.68,.77,;-3.75,1.39,;-2.68,-.77,;-1.33,-1.54,;,-.77,)|
Show InChI InChI=1/C39H47N5O6/c45-34-16-14-31(32-15-17-36(47)43-38(32)34)35(46)25-40-24-26-10-12-28(13-11-26)41-37(48)20-23-44-21-18-29(19-22-44)50-39(49)42-33-9-5-4-8-30(33)27-6-2-1-3-7-27/h1-9,14-17,26,28-29,35,40,45-46H,10-13,18-25H2,(H,41,48)(H,42,49)(H,43,47)/t26-,28-,35-/s2
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0.316n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337877
PNG
((R)-1-(8-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C37H46N4O5/c42-33-18-16-30(31-17-19-35(44)40-36(31)33)34(43)26-38-22-10-3-1-2-4-11-23-41-24-20-28(21-25-41)46-37(45)39-32-15-9-8-14-29(32)27-12-6-5-7-13-27/h5-9,12-19,28,34,38,42-43H,1-4,10-11,20-26H2,(H,39,45)(H,40,44)/t34-/m0/s1
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0.320n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
MMDB

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0.320n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Dopamine receptor


(RAT)
BDBM50329410
PNG
(CHEMBL1270323 | N-(2-(4-(benzo[d]isoxazol-3-yl)pip...)
Show SMILES Fc1ccc(cc1)C(=O)NCCN1CCN(CC1)c1noc2ccccc12
Show InChI InChI=1S/C20H21FN4O2/c21-16-7-5-15(6-8-16)20(26)22-9-10-24-11-13-25(14-12-24)19-17-3-1-2-4-18(17)27-23-19/h1-8H,9-14H2,(H,22,26)
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0.340n/an/an/an/an/an/an/an/a



Universita` degli Studi di Bari A Moro

Curated by ChEMBL


Assay Description
Displacement of [3H]MSP from rat dopamine D4 receptor expressed in HEK293 cells after 90 mins by scintillation counting


J Med Chem 53: 7344-55 (2010)


Article DOI: 10.1021/jm100925m
BindingDB Entry DOI: 10.7270/Q28G8KX3
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
MMDB

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0.350n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50160014
PNG
(CHEMBL3785866)
Show SMILES Cc1n[nH]c(C)c1-c1c(Cl)ccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c([nH]c12)C(=O)NS(=O)(=O)c1ccc(o1)C(O)=O |(-3.43,3.61,;-2.26,3.99,;-1.77,5.45,;-.23,5.43,;.23,3.96,;1.4,3.56,;-1.02,3.09,;-1.03,1.55,;-2.38,.77,;-3.45,1.38,;-2.38,-.77,;-1.03,-1.55,;.3,-.77,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.24,;7.74,-6.56,;8.22,-8.02,;9.43,-8.27,;7.2,-9.17,;7.58,-10.34,;5.69,-8.86,;4.87,-9.78,;5.21,-7.39,;2.66,.02,;1.76,1.24,;.3,.77,;4.2,.04,;4.83,-1.02,;4.95,1.38,;6.49,1.4,;7.12,.35,;5.89,.33,;7.24,2.75,;8.76,2.91,;9.06,4.42,;7.72,5.17,;6.59,4.13,;7.54,6.7,;8.52,7.44,;6.4,7.18,)|
Show InChI InChI=1S/C30H28Cl2N4O7S/c1-14-12-18(13-15(2)26(14)32)42-11-5-6-19-20-7-8-21(31)25(24-16(3)34-35-17(24)4)27(20)33-28(19)29(37)36-44(40,41)23-10-9-22(43-23)30(38)39/h7-10,12-13,33H,5-6,11H2,1-4H3,(H,34,35)(H,36,37)(H,38,39)
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0.360n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Displacement of mixture of 4- and 5-(N-(7-(1-(2-((6-(3-carboxy-4-(6-hydroxy-3-oxo-3Hxanthen-9-yl)benzamido)hexyl)amino)-2-oxoethyl)-3,5-dimethyl-1H-p...


J Med Chem 59: 2054-66 (2016)


BindingDB Entry DOI: 10.7270/Q2F191MW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244166
PNG
(CHEMBL4067929)
PDB
MMDB

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0.370n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125173
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7bS,11aR)-6,7,8,9,1...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCCN2c13
Show InChI InChI=1S/C24H28FN3OS/c25-16-7-8-18(20(26)14-16)22(29)5-2-10-27-12-9-21-19(15-27)17-4-1-6-23-24(17)28(21)11-3-13-30-23/h1,4,6-8,14,19,21H,2-3,5,9-13,15,26H2/t19-,21-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.452n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50086706
PNG
(CHEMBL3426335)
Show SMILES COCCCc1c(C(O)=O)n(CCN2CCOCC2)c2c(cccc12)-c1c(C)nn(C)c1COc1ccc(cc1)N1CCN(CC1)S(=O)(=O)N(C)C |(6.12,5.96,;5.74,4.79,;4.23,4.48,;3.75,3.01,;2.24,2.7,;1.76,1.24,;2.66,.02,;4.2,.04,;4.83,-1.02,;4.8,1.11,;1.76,-1.24,;2.24,-2.7,;3.75,-3.01,;4.24,-4.47,;5.75,-4.78,;6.23,-6.25,;5.2,-7.4,;3.69,-7.08,;3.21,-5.62,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;-1.02,-3.09,;.23,-3.96,;1.4,-3.56,;-.23,-5.43,;-1.77,-5.45,;-2.48,-6.45,;-2.26,-3.99,;-3.73,-3.52,;-4.87,-4.56,;-6.33,-4.09,;-7.48,-5.12,;-8.94,-4.65,;-9.27,-3.14,;-8.12,-2.11,;-6.66,-2.58,;-10.73,-2.67,;-11.88,-3.7,;-13.34,-3.23,;-13.66,-1.72,;-12.52,-.69,;-11.05,-1.16,;-15.13,-1.25,;-15.39,-.04,;-16.3,-.87,;-16.27,-2.28,;-17.45,-1.9,;-16.02,-3.48,)|
Show InChI InChI=1S/C37H51N7O7S/c1-27-34(33(40(4)38-27)26-51-29-13-11-28(12-14-29)42-16-18-43(19-17-42)52(47,48)39(2)3)32-9-6-8-30-31(10-7-23-49-5)36(37(45)46)44(35(30)32)20-15-41-21-24-50-25-22-41/h6,8-9,11-14H,7,10,15-26H2,1-5H3,(H,45,46)
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0.454n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged Mcl-1 (unknown origin) incubated for 60 mins by TR-FRET-binding affinity assay


J Med Chem 58: 3794-805 (2015)


Article DOI: 10.1021/jm501984f
BindingDB Entry DOI: 10.7270/Q24X59HH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244152
PNG
(CHEMBL4061061)
PDB
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0.460n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244142
PNG
(CHEMBL4086356)
PDB
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0.5n/an/an/an/an/an/an/an/a



Vanderbilt University

Curated by ChEMBL




Bioorg Med Chem 25: 3087-3092 (2017)


Article DOI: 10.1016/j.bmc.2017.03.060
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244142
PNG
(CHEMBL4086356)
PDB
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0.5n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Deoxycytidine kinase


(Homo sapiens (Human))
BDBM50440172
PNG
(CHEMBL2426574)
Show SMILES CCCc1sc(nc1CSc1nc(N)cc(N)n1)-c1ccc(OC)c(OCCNS(C)(=O)=O)c1
Show InChI InChI=1S/C21H28N6O4S3/c1-4-5-17-14(12-32-21-26-18(22)11-19(23)27-21)25-20(33-17)13-6-7-15(30-2)16(10-13)31-9-8-24-34(3,28)29/h6-7,10-11,24H,4-5,8-9,12H2,1-3H3,(H4,22,23,26,27)
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0.5n/an/an/an/an/an/an/an/a



California NanoSystems Institute

Curated by ChEMBL


Assay Description
Inhibition of dCK (unknown origin) by steady-state kinetic assay


J Med Chem 56: 6696-708 (2013)


Article DOI: 10.1021/jm400457y
BindingDB Entry DOI: 10.7270/Q2JS9RWP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125154
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7aS,11aR)-5,6,8,9,1...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3CCCN2c13
Show InChI InChI=1S/C24H28FN3O/c25-17-8-9-19(21(26)14-17)23(29)7-3-11-27-13-10-22-20(15-27)18-6-1-4-16-5-2-12-28(22)24(16)18/h1,4,6,8-9,14,20,22H,2-3,5,7,10-13,15,26H2/t20-,22-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50084434
PNG
(CHEMBL3426695)
Show SMILES COc1c(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)ccc(NC(=O)CCN2CCC(CC2)OC(=O)Nc2ccccc2-c2ccccc2)c1C |r|
Show InChI InChI=1/C41H45N5O7/c1-26-33(15-12-28(40(26)52-2)24-42-25-36(48)31-13-16-35(47)39-32(31)14-17-37(49)45-39)43-38(50)20-23-46-21-18-29(19-22-46)53-41(51)44-34-11-7-6-10-30(34)27-8-4-3-5-9-27/h3-17,29,36,42,47-48H,18-25H2,1-2H3,(H,43,50)(H,44,51)(H,45,49)/t36-/s2
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0.501n/an/an/an/an/an/an/an/a



Theravance Biopharma, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]NMS from human muscarinic M3 receptor expressing CHO-K1 cells incubated for 60 mins or 6 hrs by liquid scintillation counting


J Med Chem 58: 2609-22 (2015)


Article DOI: 10.1021/jm501915g
BindingDB Entry DOI: 10.7270/Q2N29ZNQ
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337870
PNG
(1-(7-aminoheptyl)piperidin-4-yl biphenyl-2-ylcarba...)
Show SMILES NCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1
Show InChI InChI=1S/C25H35N3O2/c26-17-9-2-1-3-10-18-28-19-15-22(16-20-28)30-25(29)27-24-14-8-7-13-23(24)21-11-5-4-6-12-21/h4-8,11-14,22H,1-3,9-10,15-20,26H2,(H,27,29)
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0.530n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50007659
PNG
(CHEMBL3233142)
Show SMILES Cc1ccc(cc1)S([O-])(=O)=O.[H][C@]12CC[NH+](CCCC(=O)c3ccc(F)cc3)C[C@@]1([H])c1cccc3N(C)CCN2c13 |r|
Show InChI InChI=1S/C24H28FN3O.C7H8O3S/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17;1-6-2-4-7(5-3-6)11(8,9)10/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3;2-5H,1H3,(H,8,9,10)/t20-,21-;/m0./s1
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0.540n/an/an/an/an/an/an/an/a



Intra-Cellular Therapies, Inc.

Curated by ChEMBL


Assay Description
Displacement of [125]DOI from human recombinant full length 5HT2A receptor expressed in HEK293E cells


J Med Chem 57: 2670-82 (2014)


Article DOI: 10.1021/jm401958n
BindingDB Entry DOI: 10.7270/Q27D2WNZ
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM9294
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C39H53N5O4/c1-25(2)35(42-36(46)31-20-19-27-15-11-12-18-30(27)40-31)38(48)41-32(21-26-13-7-6-8-14-26)34(45)24-44-23-29-17-10-9-16-28(29)22-33(44)37(47)43-39(3,4)5/h6-8,11-15,18-20,25,28-29,32-35,45H,9-10,16-17,21-24H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t28-,29+,32-,33-,34+,35-/m0/s1
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0.550n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against P2 site in HIV protease.


Bioorg Med Chem Lett 6: 585-588 (1996)


Article DOI: 10.1016/0960-894X(96)00086-8
BindingDB Entry DOI: 10.7270/Q2KH0N9Z
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125174
PNG
(1-(2-Amino-phenyl)-4-(7bS,11aR)-6,7,8,9,11,11a-hex...)
Show SMILES Nc1ccccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3SCCCN2c13
Show InChI InChI=1S/C24H29N3OS/c25-20-8-2-1-6-18(20)22(28)9-4-12-26-14-11-21-19(16-26)17-7-3-10-23-24(17)27(21)13-5-15-29-23/h1-3,6-8,10,19,21H,4-5,9,11-16,25H2/t19-,21-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50125170
PNG
(1-(2-Amino-4-fluoro-phenyl)-4-(7bS,11aR)-4,5,6,7,8...)
Show SMILES Nc1cc(F)ccc1C(=O)CCCN1CC[C@H]2[C@@H](C1)c1cccc3CCCCN2c13
Show InChI InChI=1S/C25H30FN3O/c26-18-9-10-20(22(27)15-18)24(30)8-4-12-28-14-11-23-21(16-28)19-7-3-6-17-5-1-2-13-29(23)25(17)19/h3,6-7,9-10,15,21,23H,1-2,4-5,8,11-14,16,27H2/t21-,23-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 2A receptor using [125I]-DOI as radioligand.


Bioorg Med Chem Lett 13: 767-70 (2003)


BindingDB Entry DOI: 10.7270/Q25H7FNW
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM50244153
PNG
(CHEMBL4087636)
PDB
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0.630n/an/an/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL




J Med Chem 61: 2410-2421 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01155
More data for this
Ligand-Target Pair
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