Found 11352 hits with Last Name = 'jones' and Initial = 'c' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM391716
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 1 | ...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12 |r| | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50539955
(CHEMBL4638938)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C(=O)N[C@@H](CCCCN)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C38H48N12O4/c1-25-21-26(22-27-24-42-46-33(25)27)23-31(44-37(53)49-15-9-29(10-16-49)50-32-6-4-12-41-34(32)45-38(50)54)35(51)43-30(5-2-3-11-39)36(52)48-19-17-47(18-20-48)28-7-13-40-14-8-28/h4,6-8,12-14,21-22,24,29-31H,2-3,5,9-11,15-20,23,39H2,1H3,(H,42,46)(H,43,51)(H,44,53)(H,41,45,54)/t30-,31+/m0/s1 | PDB
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UniProtKB/SwissProt
antibodypedia
antibodypedia
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50184069
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1 Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1 | PDB
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| PDB
Article
PubMed
| 0.0316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM391726
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 11 |...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc32)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12 |r| | PDB
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MCE
PC cid
PC sid
UniChem
| Article
PubMed
| 0.0316 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM391723
(3,5-dibromo-Nalpha-{[4-(2- | US10300056, Example 8...)Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc1Br |r| | PDB
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| PC cid
PC sid
UniChem
| Article
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| 0.0398 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM391725
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 10 |...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12 |r| | PDB
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| PC cid
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| Article
PubMed
| 0.0631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM391718
(N-[(2R)-3-(7-methyl-1H- | US10300056, Example 3 | ...)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)c2cc3ccccc3[nH]c2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12 |r| | PDB
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UniProtKB/SwissProt
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM391724
(3,5-dibromo-Nalpha-{[4-(2- | US10300056, Example 9...)Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N[C@@H](CC2CCNCC2)C(=O)N2CCN(CC2)c2ccncc2)cc1Br |r| Show InChI InChI=1S/C40H49Br2N9O5/c41-31-21-27(22-32(42)36(31)52)24-34(47-39(55)50-15-9-30(10-16-50)51-25-28-3-1-2-4-33(28)46-40(51)56)37(53)45-35(23-26-5-11-43-12-6-26)38(54)49-19-17-48(18-20-49)29-7-13-44-14-8-29/h1-4,7-8,13-14,21-22,26,30,34-35,43,52H,5-6,9-12,15-20,23-25H2,(H,45,53)(H,46,56)(H,47,55)/t34-,35+/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | |
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1
(Homo sapiens (Human)) | BDBM50539954
(CHEMBL4636143)Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C(=O)N[C@@H](Cc2ccncc2)C(=O)N2CCN(CC2)c2ccncc2)cc2cn[nH]c12 |r| Show InChI InChI=1S/C40H44N12O4/c1-26-21-28(22-29-25-44-48-35(26)29)24-32(46-39(55)51-15-8-31(9-16-51)52-34-3-2-10-43-36(34)47-40(52)56)37(53)45-33(23-27-4-11-41-12-5-27)38(54)50-19-17-49(18-20-50)30-6-13-42-14-7-30/h2-7,10-14,21-22,25,31-33H,8-9,15-20,23-24H2,1H3,(H,44,48)(H,45,53)(H,46,55)(H,43,47,56)/t32-,33+/m1/s1 | PDB
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UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
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| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares
Curated by ChEMBL
| Assay Description
Displacement of [3H]telcagepant from recombinant human CLR/RAMP1 expressed in Sf21 insect cell membranes measured after 60 mins by microbeta scintill... |
J Med Chem 63: 7906-7920 (2020)
Article DOI: 10.1021/acs.jmedchem.0c01003
BindingDB Entry DOI: 10.7270/Q2NK3JKR |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50408519
(CHEMBL115357)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Relative binding affinity was measured for Cathepsin K |
J Med Chem 41: 3923-7 (1998)
Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50408522
(CHEMBL126820)Show SMILES CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C28H38N6O7/c1-4-11-22(29-27(38)40-17-20-12-7-5-8-13-20)24(35)31-33-26(37)34-32-25(36)23(16-19(2)3)30-28(39)41-18-21-14-9-6-10-15-21/h5-10,12-15,19,22-23H,4,11,16-18H2,1-3H3,(H,29,38)(H,30,39)(H,31,35)(H,32,36)(H2,33,34,37)/t22-,23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Relative binding affinity was measured for Cathepsin K |
J Med Chem 41: 3923-7 (1998)
Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50408520
(CHEMBL126352)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C26H34N6O7/c1-17(2)14-21(28-26(37)39-16-20-12-8-5-9-13-20)23(34)30-32-24(35)31-29-22(33)18(3)27-25(36)38-15-19-10-6-4-7-11-19/h4-13,17-18,21H,14-16H2,1-3H3,(H,27,36)(H,28,37)(H,29,33)(H,30,34)(H2,31,32,35)/t18-,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Relative binding affinity was measured for Cathepsin K |
J Med Chem 41: 3923-7 (1998)
Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534816
(CHEMBL4591500)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2[C@@H](C)CN(C[C@H]2C)C(C)=O)cc1 |r| Show InChI InChI=1S/C27H37N7O3/c1-19-17-32(21(3)35)18-20(2)33(19)15-16-37-24-7-5-22(6-8-24)23-11-13-31(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+ | PDB
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| PC cid
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UniChem
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Glutamate receptor 2
(Homo sapiens (Human)) | BDBM50494356
(CHEMBL3088070)Show SMILES Cl.[H][C@@]12CC[C@@H](C[C@]1([H])C[C@H](NC2)C(O)=O)Oc1cc(ccc1-c1nnn[nH]1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H24ClN5O3.ClH/c24-17-5-1-13(2-6-17)14-4-8-19(22-26-28-29-27-22)21(11-14)32-18-7-3-15-12-25-20(23(30)31)10-16(15)9-18;/h1-2,4-6,8,11,15-16,18,20,25H,3,7,9-10,12H2,(H,30,31)(H,26,27,28,29);1H/t15-,16+,18-,20-;/m0./s1 | PDB
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antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Centro de Investigaci�n Lilly
Curated by ChEMBL
| Assay Description
Displacement of [3H]AMPA from homomeric recombinant GluA2 receptor (unknown origin) |
Bioorg Med Chem Lett 23: 6463-6 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.045
BindingDB Entry DOI: 10.7270/Q2XS5ZBW |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534829
(CHEMBL4447492)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(CCN2CCN(C)C(=O)[C@H]2C)cc1 |r| Show InChI InChI=1S/C25H33N7O2/c1-18-24(33)29(2)16-17-30(18)13-10-19-4-6-20(7-5-19)21-11-14-31(15-12-21)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,21H,10-17H2,1-3H3/t18-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50408521
(CHEMBL129773)Show SMILES CC[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C27H36N6O7/c1-4-21(28-26(37)39-16-19-11-7-5-8-12-19)23(34)30-32-25(36)33-31-24(35)22(15-18(2)3)29-27(38)40-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,28,37)(H,29,38)(H,30,34)(H,31,35)(H2,32,33,36)/t21-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Relative binding affinity was measured for Cathepsin K |
J Med Chem 41: 3923-7 (1998)
Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534814
(CHEMBL4466676)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCCN2CCN(C)C(=O)[C@H]2C)cc1 |r| Show InChI InChI=1S/C26H35N7O3/c1-19-25(34)30(2)16-17-31(19)13-4-18-36-22-7-5-20(6-8-22)21-11-14-32(15-12-21)24-10-9-23-27-28-26(35-3)33(23)29-24/h5-10,19,21H,4,11-18H2,1-3H3/t19-/m1/s1 | PDB
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UniChem
| Article
PubMed
| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50257064
(CHEMBL2386850)Show InChI InChI=1S/C16H12FN5O2/c1-10-4-12(24-13-7-18-9-19-8-13)5-14(21-10)16(23)22-15-3-2-11(17)6-20-15/h2-9H,1H3,(H,20,22,23) | PDB
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| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Department of Radiology and Radiological Sciences, Vanderbilt University Institute of Imaging Science, Vanderbilt University Medical Center , Nashville, Tennessee 37232, United States.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat mGlu5 receptor expressed in HEK293A cell membranes after 1 hr by scintillatio... |
J Med Chem 60: 5072-5085 (2017)
Article DOI: 10.1021/acs.jmedchem.7b00410
BindingDB Entry DOI: 10.7270/Q2JH3PM7 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534827
(CHEMBL4460682)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2C[C@H](C)N([C@H](C)C2)C(C)=O)cc1 |r| Show InChI InChI=1S/C27H37N7O3/c1-19-17-31(18-20(2)33(19)21(3)35)15-16-37-24-7-5-22(6-8-24)23-11-13-32(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+ | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50260093
(CHEMBL4078100)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2CCN(C)C(=O)[C@H]2C)cc1 |r| Show InChI InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534823
(CHEMBL4593653)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCCCN2CCN(C)C(=O)[C@H]2C)cc1 |r| Show InChI InChI=1S/C27H37N7O3/c1-20-26(35)31(2)17-18-32(20)14-4-5-19-37-23-8-6-21(7-9-23)22-12-15-33(16-13-22)25-11-10-24-28-29-27(36-3)34(24)30-25/h6-11,20,22H,4-5,12-19H2,1-3H3/t20-/m1/s1 | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50442525
(CHEMBL2440659 | US8796295, Table 2: Compound: 1)Show InChI InChI=1S/C15H11FN4O2S/c1-9-7-23-15(19-9)20-14(21)10-2-11(16)4-12(3-10)22-13-5-17-8-18-6-13/h2-8H,1H3,(H,19,20,21) | PDB
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PubMed
| 6.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from mGlu5 receptor allosteric binding site (unknown origin) |
Bioorg Med Chem Lett 23: 5779-85 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.001
BindingDB Entry DOI: 10.7270/Q2X92CSQ |
More data for this
Ligand-Target Pair | |
Glucose-dependent insulinotropic receptor
(Homo sapiens (Human)) | BDBM50424575
(CHEMBL2312159)Show SMILES Cc1c(Oc2ccc(cc2F)-n2cnnn2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |TLB:28:27:24:22.21.20,20:21:29:26.25.24,20:25:29:22.28.21,19:20:29.27.26:24,THB:28:21:29.27.26:24,30:29:24:22.21.20| Show InChI InChI=1S/C25H29FN8O3/c1-14-22(27-12-28-23(14)36-21-6-5-15(11-20(21)26)32-13-29-30-31-32)33-16-7-18-9-17(33)10-19(8-16)34(18)24(35)37-25(2,3)4/h5-6,11-13,16-19H,7-10H2,1-4H3 | PDB
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay |
J Med Chem 56: 301-19 (2013)
Article DOI: 10.1021/jm301626p
BindingDB Entry DOI: 10.7270/Q2BG2Q91 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534815
(CHEMBL4457035)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2[C@H](C)CN(C)C(=O)[C@H]2C)cc1 |r| Show InChI InChI=1S/C26H35N7O3/c1-18-17-30(3)25(34)19(2)32(18)15-16-36-22-7-5-20(6-8-22)21-11-13-31(14-12-21)24-10-9-23-27-28-26(35-4)33(23)29-24/h5-10,18-19,21H,11-17H2,1-4H3/t18-,19-/m1/s1 | PDB
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| Article
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| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534828
(CHEMBL4448398)Show SMILES C[C@H]1N(CCOc2ccc(cc2)C2CCN(CC2)c2ccc3nnc(n3n2)C(F)(F)F)CCN(C)C1=O |r| Show InChI InChI=1S/C25H30F3N7O2/c1-17-23(36)32(2)13-14-33(17)15-16-37-20-5-3-18(4-6-20)19-9-11-34(12-10-19)22-8-7-21-29-30-24(25(26,27)28)35(21)31-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1 | PDB
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| PC cid
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| Article
PubMed
| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534813
(CHEMBL4453435)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(cc1)N1CC(CN2CCN(C)C(=O)[C@H]2C)C1 |r| Show InChI InChI=1S/C27H36N8O2/c1-19-26(36)31(2)14-15-33(19)16-20-17-34(18-20)23-6-4-21(5-7-23)22-10-12-32(13-11-22)25-9-8-24-28-29-27(37-3)35(24)30-25/h4-9,19-20,22H,10-18H2,1-3H3/t19-/m1/s1 | PDB
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50408515
(CHEMBL338770)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1ccccc1OCc1ccccc1 Show InChI InChI=1S/C29H33N5O6/c1-20(2)17-24(30-29(38)40-19-22-13-7-4-8-14-22)27(36)32-34-28(37)33-31-26(35)23-15-9-10-16-25(23)39-18-21-11-5-3-6-12-21/h3-16,20,24H,17-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t24-/m0/s1 | PDB
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Relative binding affinity was measured for Cathepsin K |
J Med Chem 41: 3923-7 (1998)
Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534811
(CHEMBL4513991)Show SMILES C[C@H]1N(CCOc2ccc(cc2)C2CCN(CC2)c2ccc3nnc(Cl)n3n2)CCN(C)C1=O |r| Show InChI InChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1 | PDB
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| PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534825
(CHEMBL4472759)Show SMILES C[C@H]1N(CCOc2ccc(cc2)C2CCN(CC2)c2ccc3nnc(N(C)C)n3n2)CCN(C)C1=O |r| Show InChI InChI=1S/C26H36N8O2/c1-19-25(35)31(4)15-16-32(19)17-18-36-22-7-5-20(6-8-22)21-11-13-33(14-12-21)24-10-9-23-27-28-26(30(2)3)34(23)29-24/h5-10,19,21H,11-18H2,1-4H3/t19-/m1/s1 | PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534819
(CHEMBL4470311)Show SMILES CSc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2CCN(C)C(=O)[C@H]2C)cc1 |r| Show InChI InChI=1S/C25H33N7O2S/c1-18-24(33)29(2)14-15-30(18)16-17-34-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(35-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1 | PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Glucose-dependent insulinotropic receptor
(Homo sapiens (Human)) | BDBM50424576
(CHEMBL2312158)Show SMILES Cc1c(Oc2ccc(cc2F)-n2cnnn2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 |TLB:28:27:24:22.21.20,20:21:29:26.25.24,20:25:29:22.28.21,19:20:29.27.26:24,THB:28:21:29.27.26:24,30:29:24:22.21.20| Show InChI InChI=1S/C25H27FN8O3/c1-14-22(27-12-28-23(14)36-21-4-3-15(11-20(21)26)32-13-29-30-31-32)33-16-7-18-9-17(33)10-19(8-16)34(18)24(35)37-25(2)5-6-25/h3-4,11-13,16-19H,5-10H2,1-2H3 | PDB
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay |
J Med Chem 56: 301-19 (2013)
Article DOI: 10.1021/jm301626p
BindingDB Entry DOI: 10.7270/Q2BG2Q91 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534822
(CHEMBL4436251)Show SMILES C[C@H]1N(CCOc2ccc(cc2)C2CCN(CC2)c2ccc3nnc(C)n3n2)CCN(C)C1=O |r| Show InChI InChI=1S/C25H33N7O2/c1-18-25(33)29(3)14-15-30(18)16-17-34-22-6-4-20(5-7-22)21-10-12-31(13-11-21)24-9-8-23-27-26-19(2)32(23)28-24/h4-9,18,21H,10-17H2,1-3H3/t18-/m1/s1 | PDB
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534816
(CHEMBL4591500)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2[C@@H](C)CN(C[C@H]2C)C(C)=O)cc1 |r| Show InChI InChI=1S/C27H37N7O3/c1-19-17-32(21(3)35)18-20(2)33(19)15-16-37-24-7-5-22(6-8-24)23-11-13-31(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+ | PDB
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| 16 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 ... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Glucose-dependent insulinotropic receptor
(Homo sapiens (Human)) | BDBM50424577
(CHEMBL2312157)Show SMILES CC(C)OC(=O)N1C2CC3CC1CC(C2)N3c1ncnc(Oc2ccc(cc2F)-n2cnnn2)c1C |TLB:10:9:6.11.12:14,4:6:14:8.9.15,THB:10:11:14:8.9.15,15:9:6:12.13.14,15:13:6:8.10.9,16:15:6.11.12:14| Show InChI InChI=1S/C24H27FN8O3/c1-13(2)35-24(34)33-18-6-16-7-19(33)9-17(8-18)32(16)22-14(3)23(27-11-26-22)36-21-5-4-15(10-20(21)25)31-12-28-29-30-31/h4-5,10-13,16-19H,6-9H2,1-3H3 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay |
J Med Chem 56: 301-19 (2013)
Article DOI: 10.1021/jm301626p
BindingDB Entry DOI: 10.7270/Q2BG2Q91 |
More data for this
Ligand-Target Pair | |
Glucose-dependent insulinotropic receptor
(Homo sapiens (Human)) | BDBM50424564
(CHEMBL2312506)Show SMILES CCc1c(Oc2cccnc2C)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |TLB:24:23:20:18.17.16,16:17:25:22.21.20,16:21:25:18.24.17,15:16:25.23.22:20,THB:24:17:25.23.22:20,26:25:20:18.17.16| Show InChI InChI=1S/C25H33N5O3/c1-6-20-22(27-14-28-23(20)32-21-8-7-9-26-15(21)2)29-16-10-18-12-17(29)13-19(11-16)30(18)24(31)33-25(3,4)5/h7-9,14,16-19H,6,10-13H2,1-5H3 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay |
J Med Chem 56: 301-19 (2013)
Article DOI: 10.1021/jm301626p
BindingDB Entry DOI: 10.7270/Q2BG2Q91 |
More data for this
Ligand-Target Pair | |
Glutamate receptor ionotropic, kainate 1
(Homo sapiens (Human)) | BDBM50494356
(CHEMBL3088070)Show SMILES Cl.[H][C@@]12CC[C@@H](C[C@]1([H])C[C@H](NC2)C(O)=O)Oc1cc(ccc1-c1nnn[nH]1)-c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C23H24ClN5O3.ClH/c24-17-5-1-13(2-6-17)14-4-8-19(22-26-28-29-27-22)21(11-14)32-18-7-3-15-12-25-20(23(30)31)10-16(15)9-18;/h1-2,4-6,8,11,15-16,18,20,25H,3,7,9-10,12H2,(H,30,31)(H,26,27,28,29);1H/t15-,16+,18-,20-;/m0./s1 | PDB
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Centro de Investigaci�n Lilly
Curated by ChEMBL
| Assay Description
Displacement of [3H]ATPA from human Gluk1 receptor |
Bioorg Med Chem Lett 23: 6463-6 (2013)
Article DOI: 10.1016/j.bmcl.2013.09.045
BindingDB Entry DOI: 10.7270/Q2XS5ZBW |
More data for this
Ligand-Target Pair | |
Glucose-dependent insulinotropic receptor
(Homo sapiens (Human)) | BDBM50424579
(CHEMBL2312156)Show SMILES Cc1c(Oc2ccc(cc2)-n2cnnn2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |TLB:27:26:23:21.20.19,19:20:28:25.24.23,19:24:28:21.27.20,18:19:28.26.25:23,THB:27:20:28.26.25:23,29:28:23:21.20.19| Show InChI InChI=1S/C25H30N8O3/c1-15-22(26-13-27-23(15)35-21-7-5-16(6-8-21)31-14-28-29-30-31)32-17-9-19-11-18(32)12-20(10-17)33(19)24(34)36-25(2,3)4/h5-8,13-14,17-20H,9-12H2,1-4H3 | PDB
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| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay |
J Med Chem 56: 301-19 (2013)
Article DOI: 10.1021/jm301626p
BindingDB Entry DOI: 10.7270/Q2BG2Q91 |
More data for this
Ligand-Target Pair | |
Cathepsin K
(Homo sapiens (Human)) | BDBM50408517
(CHEMBL340191)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1cccc(OCc2ccccc2)c1 |r| Show InChI InChI=1S/C29H33N5O6/c1-20(2)16-25(30-29(38)40-19-22-12-7-4-8-13-22)27(36)32-34-28(37)33-31-26(35)23-14-9-15-24(17-23)39-18-21-10-5-3-6-11-21/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,30,38)(H,31,35)(H,32,36)(H2,33,34,37)/t25-/m0/s1 | PDB
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Relative binding affinity was measured for Cathepsin K |
J Med Chem 41: 3923-7 (1998)
Article DOI: 10.1021/jm980474x
BindingDB Entry DOI: 10.7270/Q2Q81F87 |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50027081
(CHEMBL3335555)Show InChI InChI=1S/C19H23NO2/c21-18-9-6-17(7-10-18)14-20-12-13-22-19(15-20)11-8-16-4-2-1-3-5-16/h1-7,9-10,19,21H,8,11-15H2/t19-/m1/s1 | PDB
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| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by ChEMBL
| Assay Description
Inhibition of human dopamine D4 receptor |
ACS Med Chem Lett 5: 1060-4 (2014)
Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM |
More data for this
Ligand-Target Pair | |
Glucose-dependent insulinotropic receptor
(Homo sapiens (Human)) | BDBM50424573
(CHEMBL2312161)Show SMILES Cc1c(Oc2ccc(cc2F)-n2cncn2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |TLB:28:27:24:22.21.20,20:21:29:26.25.24,20:25:29:22.28.21,19:20:29.27.26:24,THB:28:21:29.27.26:24,30:29:24:22.21.20| Show InChI InChI=1S/C26H30FN7O3/c1-15-23(29-13-30-24(15)36-22-6-5-16(11-21(22)27)32-14-28-12-31-32)33-17-7-19-9-18(33)10-20(8-17)34(19)25(35)37-26(2,3)4/h5-6,11-14,17-20H,7-10H2,1-4H3 | PDB
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| 33 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay |
J Med Chem 56: 301-19 (2013)
Article DOI: 10.1021/jm301626p
BindingDB Entry DOI: 10.7270/Q2BG2Q91 |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50027083
(CHEMBL3335556)Show InChI InChI=1S/C19H22ClNO/c20-18-9-6-17(7-10-18)14-21-12-13-22-19(15-21)11-8-16-4-2-1-3-5-16/h1-7,9-10,19H,8,11-15H2/t19-/m1/s1 | PDB
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| 36 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by ChEMBL
| Assay Description
Inhibition of human dopamine D4 receptor |
ACS Med Chem Lett 5: 1060-4 (2014)
Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Rattus norvegicus (Rat)) | BDBM50047700
(CHEMBL3314850)Show InChI InChI=1S/C14H9ClN6O2/c15-9-1-2-19-11(3-9)14(22)21-12-6-16-7-13(20-12)23-10-4-17-8-18-5-10/h1-8H,(H,20,21,22) | PDB
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| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University Medical Center
Curated by ChEMBL
| Assay Description
Displacement of [3H]methoxyPEPy from rat mGlu5 expressed in HEK293A cells after 1 hr by scintillation counting method |
Bioorg Med Chem Lett 24: 3307-14 (2014)
Article DOI: 10.1016/j.bmcl.2014.06.003
BindingDB Entry DOI: 10.7270/Q2ZW1NJP |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50365463
(CHEMBL1232461)Show SMILES CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12 |r,t:7| Show InChI InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1 | PDB
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| 40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 ... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Glucose-dependent insulinotropic receptor
(Homo sapiens (Human)) | BDBM50424548
(CHEMBL2312517)Show SMILES Cc1c(Oc2ccc(cc2F)S(C)(=O)=O)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC(C)(C)C |TLB:27:26:23:21.20.19,19:20:28:25.24.23,19:24:28:21.27.20,18:19:28.26.25:23,THB:27:20:28.26.25:23,29:28:23:21.20.19| Show InChI InChI=1S/C25H31FN4O5S/c1-14-22(27-13-28-23(14)34-21-7-6-19(12-20(21)26)36(5,32)33)29-15-8-17-10-16(29)11-18(9-15)30(17)24(31)35-25(2,3)4/h6-7,12-13,15-18H,8-11H2,1-5H3 | PDB
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| 41 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay |
J Med Chem 56: 301-19 (2013)
Article DOI: 10.1021/jm301626p
BindingDB Entry DOI: 10.7270/Q2BG2Q91 |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50027078
(CHEMBL3335538)Show InChI InChI=1S/C20H22F3NO2/c21-20(22,23)26-18-9-7-17(8-10-18)14-24-12-13-25-19(15-24)11-6-16-4-2-1-3-5-16/h1-5,7-10,19H,6,11-15H2 | PDB
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| 43 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by ChEMBL
| Assay Description
Inhibition of human dopamine D4 receptor |
ACS Med Chem Lett 5: 1060-4 (2014)
Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM |
More data for this
Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50027079
(CHEMBL3335539)Show InChI InChI=1S/C20H25NO2/c1-22-19-10-8-18(9-11-19)15-21-13-14-23-20(16-21)12-7-17-5-3-2-4-6-17/h2-6,8-11,20H,7,12-16H2,1H3 | PDB
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| 46 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vanderbilt University
Curated by ChEMBL
| Assay Description
Inhibition of human dopamine D4 receptor |
ACS Med Chem Lett 5: 1060-4 (2014)
Article DOI: 10.1021/ml500267c
BindingDB Entry DOI: 10.7270/Q2G44RWM |
More data for this
Ligand-Target Pair | |
Glucose-dependent insulinotropic receptor
(Homo sapiens (Human)) | BDBM50424580
(CHEMBL2312516)Show SMILES Cc1c(Oc2ccc(cc2)-n2cnnn2)ncnc1N1C2CC3CC1CC(C2)N3C(=O)OC1(C)CC1 |TLB:27:26:23:21.20.19,19:20:28:25.24.23,19:24:28:21.27.20,18:19:28.26.25:23,THB:27:20:28.26.25:23,29:28:23:21.20.19| Show InChI InChI=1S/C25H28N8O3/c1-15-22(26-13-27-23(15)35-21-5-3-16(4-6-21)31-14-28-29-30-31)32-17-9-19-11-18(32)12-20(10-17)33(19)24(34)36-25(2)7-8-25/h3-6,13-14,17-20H,7-12H2,1-2H3 | PDB
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| 48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Binding affinity to human GPR119 in HEK293FT cell membrane by radioligand binding assay |
J Med Chem 56: 301-19 (2013)
Article DOI: 10.1021/jm301626p
BindingDB Entry DOI: 10.7270/Q2BG2Q91 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534827
(CHEMBL4460682)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2C[C@H](C)N([C@H](C)C2)C(C)=O)cc1 |r| Show InChI InChI=1S/C27H37N7O3/c1-19-17-31(18-20(2)33(19)21(3)35)15-16-37-24-7-5-22(6-8-24)23-11-13-32(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+ | PDB
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 ... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534824
(CHEMBL4438843)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(cc1)N1CCC(CC1)N1CCN(C)C(=O)[C@H]1C |r| Show InChI InChI=1S/C28H38N8O2/c1-20-27(37)32(2)18-19-35(20)24-12-16-33(17-13-24)23-6-4-21(5-7-23)22-10-14-34(15-11-22)26-9-8-25-29-30-28(38-3)36(25)31-26/h4-9,20,22,24H,10-19H2,1-3H3/t20-/m1/s1 | PDB
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluores... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50534816
(CHEMBL4591500)Show SMILES COc1nnc2ccc(nn12)N1CCC(CC1)c1ccc(OCCN2[C@@H](C)CN(C[C@H]2C)C(C)=O)cc1 |r| Show InChI InChI=1S/C27H37N7O3/c1-19-17-32(21(3)35)18-20(2)33(19)15-16-37-24-7-5-22(6-8-24)23-11-13-31(14-12-23)26-10-9-25-28-29-27(36-4)34(25)30-26/h5-10,19-20,23H,11-18H2,1-4H3/t19-,20+ | PDB
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| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 ... |
J Med Chem 59: 7801-17 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00070
BindingDB Entry DOI: 10.7270/Q2697721 |
More data for this
Ligand-Target Pair | |
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