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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Bromodomain protein 4 bromodomain 1 (BRD4 BD1 D145A)'   
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
Bromodomain protein 4 bromodomain 1 (BRD4 BD1 D145A)


(Homo sapiens (Human))
BDBM227644
PNG
(Histone H4 (1-25) | MSGRGKGGKGLGKGGAKRHRKVLRD)
Show SMILES CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1/C108H196N44O29S/c1-58(2)43-73(142-85(161)55-133-92(168)66(25-11-16-35-111)138-81(157)51-129-79(155)49-131-90(166)64(23-9-14-33-109)139-82(158)52-132-93(169)67(28-19-38-124-105(115)116)141-84(160)54-135-95(171)77(56-153)151-89(165)63(114)32-42-182-8)94(170)134-53-83(159)140-65(24-10-15-34-110)91(167)130-48-78(154)128-50-80(156)137-61(7)88(164)143-68(26-12-17-36-112)96(172)145-71(30-21-40-126-107(119)120)98(174)148-75(45-62-47-123-57-136-62)102(178)147-70(29-20-39-125-106(117)118)97(173)144-69(27-13-18-37-113)100(176)152-87(60(5)6)103(179)149-74(44-59(3)4)101(177)146-72(31-22-41-127-108(121)122)99(175)150-76(104(180)181)46-86(162)163/h47,57-61,63-77,87,153H,9-46,48-56,109-114H2,1-8H3,(H,123,136)(H,128,154)(H,129,155)(H,130,167)(H,131,166)(H,132,169)(H,133,168)(H,134,170)(H,135,171)(H,137,156)(H,138,157)(H,139,158)(H,140,159)(H,141,160)(H,142,161)(H,143,164)(H,144,173)(H,145,172)(H,146,177)(H,147,178)(H,148,174)(H,149,179)(H,150,175)(H,151,165)(H,152,176)(H,162,163)(H,180,181)(H4,115,116,124)(H4,117,118,125)(H4,119,120,126)(H4,121,122,127)/t61-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,87-/s2
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.38E+4n/an/an/a7.54



Bayer HealthCare



Assay Description
The experiments were performed in 384-well black small volume microtiter plates(Greiner) in a buffer composed of 50mM Hepes, pH 7.5 (Applichem), 50 m...


J Biol Chem 289: 9304-19 (2014)

More data for this
Ligand-Target Pair
Bromodomain protein 4 bromodomain 1 (BRD4 BD1 D145A)


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US9320741, (S...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
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
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CHEMBL
MMDB
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 16.8n/an/an/a7.54



Bayer HealthCare



Assay Description
The experiments were performed in 384-well black small volume microtiter plates(Greiner) in a buffer composed of 50mM Hepes, pH 7.5 (Applichem), 50 m...


J Biol Chem 289: 9304-19 (2014)

More data for this
Ligand-Target Pair
Bromodomain protein 4 bromodomain 1 (BRD4 BD1 D145A)


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US9320741, (S...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
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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MMDB
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 1.10n/an/an/an/an/a



Bayer HealthCare



Assay Description
In a typical TSA, 0.4 μg of BRD4 BD1 protein were mixed with 5 Sypro Orange (Molecular Probe) and adjusted to a final volume of 5 μl with ...


J Biol Chem 289: 9304-19 (2014)

More data for this
Ligand-Target Pair
Bromodomain protein 4 bromodomain 1 (BRD4 BD1 D145A)


(Homo sapiens (Human))
BDBM50365262
PNG
( (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US9320741, (S...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1
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

GoogleScholar
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CHEMBL
MMDB
PC cid
PC sid
UniChem

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Article
PubMed
n/an/an/a 15.8n/an/an/a7.525



Bayer HealthCare



Assay Description
For KD determinations, 10 nM JQ1-TAMRA probe was incubated in 384-well smallvolume black microtiter plates with serial (1:2) dilutions of each BRD4 v...


J Biol Chem 289: 9304-19 (2014)

More data for this
Ligand-Target Pair