Found 13 hits Enz. Inhib. hit(s) with Target = 'BET bromodomain 4 (BRD4)' 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 |
|---|
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 0.0130 | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM205429
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1 | PDB
UniProtKB/SwissProt
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MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM298350
(US10124009, Compound 5)Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8| Show InChI InChI=1S/C25H29ClN4O3S/c1-15-16(2)34-25-22(15)23(18-8-10-19(26)11-9-18)27-20(24-29-28-17(3)30(24)25)14-21(32)33-13-7-5-4-6-12-31/h8-11,20,31H,4-7,12-14H2,1-3H3/t20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a |
Tensha Therapeutics, Inc.
US Patent
| |
US Patent US10124009 (2018)
BindingDB Entry DOI: 10.7270/Q26975MC |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM298348
(US10124009, Compound 3)Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8| Show InChI InChI=1S/C21H21ClN4O3S/c1-11-12(2)30-21-18(11)19(14-4-6-15(22)7-5-14)23-16(10-17(28)29-9-8-27)20-25-24-13(3)26(20)21/h4-7,16,27H,8-10H2,1-3H3/t16-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a |
Tensha Therapeutics, Inc.
US Patent
| |
US Patent US10124009 (2018)
BindingDB Entry DOI: 10.7270/Q26975MC |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM298349
(US10124009, Compound 4)Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8| Show InChI InChI=1S/C22H23ClN4O3S/c1-12-13(2)31-22-19(12)20(15-5-7-16(23)8-6-15)24-17(11-18(29)30-10-4-9-28)21-26-25-14(3)27(21)22/h5-8,17,28H,4,9-11H2,1-3H3/t17-/m0/s1 | PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a |
Tensha Therapeutics, Inc.
US Patent
| |
US Patent US10124009 (2018)
BindingDB Entry DOI: 10.7270/Q26975MC |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM298346
(US10124009, Compound 1)Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC1CCC(O)CC1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,wD:9.10,c:8,(-6.28,-3.66,;-5.38,-2.42,;-5.85,-.95,;-4.61,-.05,;-3.36,-.95,;-3.84,-2.42,;-2.93,-3.66,;-1.88,-.54,;-1.27,.87,;-2,2.23,;-1.23,3.56,;.31,3.56,;1.08,4.9,;1.08,2.23,;2.62,2.23,;3.39,.9,;4.93,.9,;5.7,2.23,;7.24,2.23,;4.93,3.56,;3.39,3.56,;-3.52,2.51,;-4.16,3.9,;-5.69,3.72,;-5.99,2.21,;-7.39,1.56,;-4.64,1.46,;-.79,-1.63,;-1.18,-3.12,;-.1,-4.21,;1.39,-3.81,;2.48,-4.9,;1.79,-2.32,;.7,-1.23,)| Show InChI InChI=1S/C25H27ClN4O3S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)27-20(24-29-28-15(3)30(24)25)12-21(32)33-19-10-8-18(31)9-11-19/h4-7,18-20,31H,8-12H2,1-3H3/t18?,19?,20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a |
Tensha Therapeutics, Inc.
US Patent
| |
US Patent US10124009 (2018)
BindingDB Entry DOI: 10.7270/Q26975MC |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM298347
(US10124009, Compound 2)Show SMILES CC(O)COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:9| Show InChI InChI=1S/C22H23ClN4O3S/c1-11(28)10-30-18(29)9-17-21-26-25-14(4)27(21)22-19(12(2)13(3)31-22)20(24-17)15-5-7-16(23)8-6-15/h5-8,11,17,28H,9-10H2,1-4H3/t11?,17-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a |
Tensha Therapeutics, Inc.
US Patent
| |
US Patent US10124009 (2018)
BindingDB Entry DOI: 10.7270/Q26975MC |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM298351
(US10124009, Compound 7)Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC\C(Br)=C(/Br)CO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8| Show InChI InChI=1S/C23H21Br2ClN4O3S/c1-11-12(2)34-23-20(11)21(14-4-6-15(26)7-5-14)27-18(22-29-28-13(3)30(22)23)8-19(32)33-10-17(25)16(24)9-31/h4-7,18,31H,8-10H2,1-3H3/b17-16+/t18-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a |
Tensha Therapeutics, Inc.
US Patent
| |
US Patent US10124009 (2018)
BindingDB Entry DOI: 10.7270/Q26975MC |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM50365262
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1 | PDB
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MCE
MMDB
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Similars
| US Patent
| n/a | n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a |
Tensha Therapeutics, Inc.
US Patent
| |
US Patent US10124009 (2018)
BindingDB Entry DOI: 10.7270/Q26975MC |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM205431
((6S+2S)-PEG1 (7))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.00780 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM205453
(MTI (35))Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1 | PDB
UniProtKB/SwissProt
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.0620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dana-Farber Cancer Institute
| Assay Description
Refer to DiscoverX |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM205429
( (R)-JQ1 (3) | US10407441, Compound (R)-JQ1 | US10...)Show SMILES Cc1nnc2[C@@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m1/s1 | PDB
UniProtKB/SwissProt
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MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 7.76E+3 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Dana-Farber Cancer Institute
| Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150... |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | |
Isoform C of Bromodomain-containing protein 4 (Short)
(Homo sapiens (Human)) | BDBM50380682
(CHEMBL2017291 | I-BET151 (16))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)[nH]c3cnc2cc1-c1c(C)noc1C |r,wD:7.7,(46.55,-39.62,;46.55,-41.16,;47.89,-41.93,;49.21,-41.16,;50.55,-41.92,;51.88,-41.15,;52.18,-39.65,;51.41,-38.32,;49.87,-38.32,;52.18,-36.98,;51.41,-35.66,;52.17,-34.32,;53.72,-34.32,;54.49,-35.66,;53.72,-36.99,;53.7,-39.47,;54.46,-38.13,;54.34,-40.87,;53.21,-41.9,;53.22,-43.46,;51.89,-44.23,;50.55,-43.47,;49.22,-44.25,;47.88,-43.47,;46.55,-44.24,;46.51,-45.79,;47.74,-46.72,;45.04,-46.23,;44.16,-44.97,;45.09,-43.74,;44.64,-42.27,)| Show InChI InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | PDB
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PDB
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| PDB
Article
PubMed
| n/a | n/a | 29.4 | n/a | n/a | n/a | n/a | 7.5 | 25 |
Dana-Farber Cancer Institute
| Assay Description
Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150... |
Nat Chem Biol 12: 1089-1096 (2016)
Article DOI: 10.1038/nchembio.2209
BindingDB Entry DOI: 10.7270/Q2VQ31HW |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
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