Found 12 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50009222 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 |
|---|
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50112342
(CHEMBL3609312)Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OCC(C)C)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r| Show InChI InChI=1S/C31H45N7O3/c1-6-25-30(40)37(5)26-18-32-31(35-28(26)38(25)23-9-7-8-10-23)34-24-12-11-21(17-27(24)41-19-20(2)3)29(39)33-22-13-15-36(4)16-14-22/h11-12,17-18,20,22-23,25H,6-10,13-16,19H2,1-5H3,(H,33,39)(H,32,34,35)/t25-/m1/s1 | PDB
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GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526295
(CHEMBL4469087)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3ccccc3)c2n1)C1CCN(C)CC1 |r| Show InChI InChI=1S/C30H38N6O2/c1-5-25-29(37)35(4)26-19-31-30(33-28(26)36(25)20-21-10-8-7-9-11-21)32-24-13-12-23(18-27(24)38-6-2)22-14-16-34(3)17-15-22/h7-13,18-19,22,25H,5-6,14-17,20H2,1-4H3,(H,31,32,33)/t25-/m1/s1 | PDB
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B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | n/a | 54 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526300
(CHEMBL4469756)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3cccc(Br)c3)c2n1)C(=O)NC1CCN(C)CC1 |r| Show InChI InChI=1S/C31H38BrN7O3/c1-5-25-30(41)38(4)26-18-33-31(36-28(26)39(25)19-20-8-7-9-22(32)16-20)35-24-11-10-21(17-27(24)42-6-2)29(40)34-23-12-14-37(3)15-13-23/h7-11,16-18,23,25H,5-6,12-15,19H2,1-4H3,(H,34,40)(H,33,35,36)/t25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526301
(CHEMBL4456099)Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C3CCN(C)CC3)ncc2N(C)C1=O |r| Show InChI InChI=1S/C27H38N6O2/c1-5-22-26(34)32(3)23-17-28-27(30-25(23)33(22)20-8-6-7-9-20)29-21-11-10-19(16-24(21)35-4)18-12-14-31(2)15-13-18/h10-11,16-18,20,22H,5-9,12-15H2,1-4H3,(H,28,29,30)/t22-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 80 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526302
(CHEMBL4464826)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(C3CCCC3)c2n1)C(=O)NC1CCN(C)CC1 |r| Show InChI InChI=1S/C29H41N7O3/c1-5-23-28(38)35(4)24-18-30-29(33-26(24)36(23)21-9-7-8-10-21)32-22-12-11-19(17-25(22)39-6-2)27(37)31-20-13-15-34(3)16-14-20/h11-12,17-18,20-21,23H,5-10,13-16H2,1-4H3,(H,31,37)(H,30,32,33)/t23-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 81 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526294
(CHEMBL4588843)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3cccc(c3)C#N)c2n1)C1CCN(C)CC1 |r| Show InChI InChI=1S/C31H37N7O2/c1-5-26-30(39)37(4)27-19-33-31(35-29(27)38(26)20-22-9-7-8-21(16-22)18-32)34-25-11-10-24(17-28(25)40-6-2)23-12-14-36(3)15-13-23/h7-11,16-17,19,23,26H,5-6,12-15,20H2,1-4H3,(H,33,34,35)/t26-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526304
(CHEMBL4451065)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3cccc(Br)c3)c2n1)C1CCN(C)CC1 |r| Show InChI InChI=1S/C30H37BrN6O2/c1-5-25-29(38)36(4)26-18-32-30(34-28(26)37(25)19-20-8-7-9-23(31)16-20)33-24-11-10-22(17-27(24)39-6-2)21-12-14-35(3)15-13-21/h7-11,16-18,21,25H,5-6,12-15,19H2,1-4H3,(H,32,33,34)/t25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526297
(CHEMBL4448214)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3cccc(Cl)c3)c2n1)C1CCN(C)CC1 |r| Show InChI InChI=1S/C30H37ClN6O2/c1-5-25-29(38)36(4)26-18-32-30(34-28(26)37(25)19-20-8-7-9-23(31)16-20)33-24-11-10-22(17-27(24)39-6-2)21-12-14-35(3)15-13-21/h7-11,16-18,21,25H,5-6,12-15,19H2,1-4H3,(H,32,33,34)/t25-/m1/s1 | PDB
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GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526309
(CHEMBL4543331)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3sccc3C)c2n1)C1CCN(C)CC1 |r| Show InChI InChI=1S/C29H38N6O2S/c1-6-23-28(36)34(5)24-17-30-29(32-27(24)35(23)18-26-19(3)12-15-38-26)31-22-9-8-21(16-25(22)37-7-2)20-10-13-33(4)14-11-20/h8-9,12,15-17,20,23H,6-7,10-11,13-14,18H2,1-5H3,(H,30,31,32)/t23-/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526296
(CHEMBL4449858)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3cc(C)cs3)c2n1)C1CCN(C)CC1 |r| Show InChI InChI=1S/C29H38N6O2S/c1-6-24-28(36)34(5)25-16-30-29(32-27(25)35(24)17-22-14-19(3)18-38-22)31-23-9-8-21(15-26(23)37-7-2)20-10-12-33(4)13-11-20/h8-9,14-16,18,20,24H,6-7,10-13,17H2,1-5H3,(H,30,31,32)/t24-/m1/s1 | PDB
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| PC cid
PC sid
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UniChem
| Article
PubMed
| n/a | n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM25121
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r| Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50526303
(CHEMBL4457809)Show SMILES CCOc1cc(ccc1Nc1ncc2N(C)C(=O)[C@@H](CC)N(Cc3ccccc3)c2n1)C(=O)NC1CCN(C)CC1 |r| Show InChI InChI=1S/C31H39N7O3/c1-5-25-30(40)37(4)26-19-32-31(35-28(26)38(25)20-21-10-8-7-9-11-21)34-24-13-12-22(18-27(24)41-6-2)29(39)33-23-14-16-36(3)17-15-23/h7-13,18-19,23,25H,5-6,14-17,20H2,1-4H3,(H,33,39)(H,32,34,35)/t25-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 69 | n/a | n/a | n/a | n/a | n/a |
The Institute of Cancer Research
Curated by ChEMBL
| Assay Description
Binding affinity to BRD4 (unknown origin) by isothermal calorimetry |
J Med Chem 62: 2618-2637 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01947
BindingDB Entry DOI: 10.7270/Q28S4TBZ |
More data for this
Ligand-Target Pair | |
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