Found 54 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 7602 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 testis-specific protein [21-137]
(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 | 0.574 | 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 | |
Bromodomain-containing protein 4 [44-168]
(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 | 0.758 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205435
((6S+2S)-PEG7 (11))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,54| Show InChI InChI=1S/C55H66Cl2N10O11S2/c1-33-35(3)79-54-46(33)48(38-7-11-40(56)12-8-38)60-42(51-64-62-36(4)66(51)54)31-44(68)58-15-17-72-19-21-74-23-25-76-27-29-78-30-28-77-26-24-75-22-20-73-18-16-59-53(70)50-34(2)47-49(39-9-13-41(57)14-10-39)61-43(32-45(69)71-6)52-65-63-37(5)67(52)55(47)80-50/h7-14,42-43H,15-32H2,1-6H3,(H,58,68)(H,59,70)/t42-,43-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.789 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205433
((6S+2S)-PEG3 (9))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,42| Show InChI InChI=1S/C47H50Cl2N10O7S2/c1-25-27(3)67-46-38(25)40(30-7-11-32(48)12-8-30)52-34(43-56-54-28(4)58(43)46)23-36(60)50-15-17-64-19-21-66-22-20-65-18-16-51-45(62)42-26(2)39-41(31-9-13-33(49)14-10-31)53-35(24-37(61)63-6)44-57-55-29(5)59(44)47(39)68-42/h7-14,34-35H,15-24H2,1-6H3,(H,50,60)(H,51,62)/t34-,35-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.878 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205434
((6S+2S)-PEG4 (10))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,45| Show InChI InChI=1S/C49H54Cl2N10O8S2/c1-27-29(3)70-48-40(27)42(32-7-11-34(50)12-8-32)54-36(45-58-56-30(4)60(45)48)25-38(62)52-15-17-66-19-21-68-23-24-69-22-20-67-18-16-53-47(64)44-28(2)41-43(33-9-13-35(51)14-10-33)55-37(26-39(63)65-6)46-59-57-31(5)61(46)49(41)71-44/h7-14,36-37H,15-26H2,1-6H3,(H,52,62)(H,53,64)/t36-,37-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.09 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205456
((2S+2S)-PEG1 (5))Show SMILES COC(=O)C[C@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)c1sc-2c(c1C)C(=N[C@@H](CC(=O)OC)c1nnc(C)n-21)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,41| Show InChI InChI=1S/C44H42Cl2N10O7S2/c1-21-33-35(25-7-11-27(45)12-8-25)49-29(19-31(57)61-5)39-53-51-23(3)55(39)43(33)64-37(21)41(59)47-15-17-63-18-16-48-42(60)38-22(2)34-36(26-9-13-28(46)14-10-26)50-30(20-32(58)62-6)40-54-52-24(4)56(40)44(34)65-38/h7-14,29-30H,15-20H2,1-6H3,(H,47,59)(H,48,60)/t29-,30+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.17 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205432
((6S+2S)-PEG2 (8))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,39| Show InChI InChI=1S/C45H46Cl2N10O6S2/c1-23-25(3)64-44-36(23)38(28-7-11-30(46)12-8-28)50-32(41-54-52-26(4)56(41)44)21-34(58)48-15-17-62-19-20-63-18-16-49-43(60)40-24(2)37-39(29-9-13-31(47)14-10-29)51-33(22-35(59)61-6)42-55-53-27(5)57(42)45(37)65-40/h7-14,32-33H,15-22H2,1-6H3,(H,48,58)(H,49,60)/t32-,33-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.28 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205435
((6S+2S)-PEG7 (11))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,54| Show InChI InChI=1S/C55H66Cl2N10O11S2/c1-33-35(3)79-54-46(33)48(38-7-11-40(56)12-8-38)60-42(51-64-62-36(4)66(51)54)31-44(68)58-15-17-72-19-21-74-23-25-76-27-29-78-30-28-77-26-24-75-22-20-73-18-16-59-53(70)50-34(2)47-49(39-9-13-41(57)14-10-39)61-43(32-45(69)71-6)52-65-63-37(5)67(52)55(47)80-50/h7-14,42-43H,15-32H2,1-6H3,(H,58,68)(H,59,70)/t42-,43-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.59 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205432
((6S+2S)-PEG2 (8))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,39| Show InChI InChI=1S/C45H46Cl2N10O6S2/c1-23-25(3)64-44-36(23)38(28-7-11-30(46)12-8-28)50-32(41-54-52-26(4)56(41)44)21-34(58)48-15-17-62-19-20-63-18-16-49-43(60)40-24(2)37-39(29-9-13-31(47)14-10-29)51-33(22-35(59)61-6)42-55-53-27(5)57(42)45(37)65-40/h7-14,32-33H,15-22H2,1-6H3,(H,48,58)(H,49,60)/t32-,33-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.84 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205433
((6S+2S)-PEG3 (9))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,42| Show InChI InChI=1S/C47H50Cl2N10O7S2/c1-25-27(3)67-46-38(25)40(30-7-11-32(48)12-8-30)52-34(43-56-54-28(4)58(43)46)23-36(60)50-15-17-64-19-21-66-22-20-65-18-16-51-45(62)42-26(2)39-41(31-9-13-33(49)14-10-31)53-35(24-37(61)63-6)44-57-55-29(5)59(44)47(39)68-42/h7-14,34-35H,15-24H2,1-6H3,(H,50,60)(H,51,62)/t34-,35-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.25 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205430
((6S+2S)-PEG0 (6))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,33| Show InChI InChI=1S/C41H38Cl2N10O4S2/c1-19-21(3)58-40-32(19)34(24-7-11-26(42)12-8-24)46-28(37-50-48-22(4)52(37)40)17-30(54)44-15-16-45-39(56)36-20(2)33-35(25-9-13-27(43)14-10-25)47-29(18-31(55)57-6)38-51-49-23(5)53(38)41(33)59-36/h7-14,28-29H,15-18H2,1-6H3,(H,44,54)(H,45,56)/t28-,29-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.36 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205434
((6S+2S)-PEG4 (10))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,45| Show InChI InChI=1S/C49H54Cl2N10O8S2/c1-27-29(3)70-48-40(27)42(32-7-11-34(50)12-8-32)54-36(45-58-56-30(4)60(45)48)25-38(62)52-15-17-66-19-21-68-23-24-69-22-20-67-18-16-53-47(64)44-28(2)41-43(33-9-13-35(51)14-10-33)55-37(26-39(63)65-6)46-59-57-31(5)61(46)49(41)71-44/h7-14,36-37H,15-26H2,1-6H3,(H,52,62)(H,53,64)/t36-,37-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.95 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205430
((6S+2S)-PEG0 (6))Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,33| Show InChI InChI=1S/C41H38Cl2N10O4S2/c1-19-21(3)58-40-32(19)34(24-7-11-26(42)12-8-24)46-28(37-50-48-22(4)52(37)40)17-30(54)44-15-16-45-39(56)36-20(2)33-35(25-9-13-27(43)14-10-25)47-29(18-31(55)57-6)38-51-49-23(5)53(38)41(33)59-36/h7-14,28-29H,15-18H2,1-6H3,(H,44,54)(H,45,56)/t28-,29-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.58 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205439
(6S+IBET-PEG3 (20))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:37.37,7.7,c:39,(35.71,-1.55,;34.38,-.78,;33.05,-.01,;31.71,-.78,;30.38,-.01,;29.04,-.78,;28.57,-2.25,;29.57,-3.18,;31.11,-2.8,;29.13,-4.35,;27.59,-4.35,;26.82,-5.69,;27.59,-7.02,;29.13,-7.02,;29.9,-5.69,;27.03,-2.25,;26.26,-3.58,;26.55,-.78,;25.22,-.01,;24.13,-1.1,;24.02,-3.19,;22.36,.11,;20.78,-.58,;19.44,.19,;18.11,-.58,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;27.71,-.01,;27.71,1.53,;29.04,2.3,;30.38,1.53,;31.71,2.3,;33.05,1.53,;34.38,2.3,;35.71,1.53,;35.71,-.01,;36.8,2.62,;36.1,3.99,;34.58,3.75,;33.49,4.84,)| Show InChI InChI=1S/C52H56ClN11O8S/c1-29-33(5)73-51-46(29)48(35-11-13-36(53)14-12-35)58-41(50-60-59-34(6)64(50)51)26-44(65)55-16-18-69-20-22-71-23-21-70-19-17-56-45(66)28-62-42-27-57-40-24-38(47-30(2)61-72-32(47)4)43(68-7)25-37(40)49(42)63(52(62)67)31(3)39-10-8-9-15-54-39/h8-15,24-25,27,31,41H,16-23,26,28H2,1-7H3,(H,55,65)(H,56,66)/t31-,41+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.78 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205454
(2S+IBET-PEG2 (25))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:56.62,c:6,(-5.7,4.34,;-4.06,4.67,;-3.14,3.26,;-3.7,1.8,;-1.9,3.7,;-.81,2.61,;-.58,1.09,;.75,.32,;2.18,.88,;3.52,.11,;3.92,-1.37,;4.66,1.15,;4.04,2.55,;2.64,2.36,;1.77,3.63,;2.33,5.1,;3.81,5.5,;1.13,6.07,;-.16,5.23,;.24,3.74,;5.75,.22,;5.75,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.93,.06,;17.27,.83,;19.03,-.17,;21.02,.8,;21.32,2.14,;22.03,.07,;23.61,.29,;24.77,1.06,;24.77,2.6,;26.1,3.37,;27.44,2.6,;28.77,3.37,;30.1,2.6,;31.44,3.37,;32.77,2.6,;32.77,1.06,;33.86,3.69,;33.16,5.06,;31.64,4.82,;30.55,5.91,;30.1,1.06,;31.44,.29,;32.77,-.48,;28.77,.29,;27.44,1.06,;26.1,.29,;25.63,-1.18,;26.63,-2.11,;28.17,-1.73,;26.19,-3.28,;24.65,-3.28,;23.88,-4.61,;24.65,-5.95,;26.19,-5.95,;26.96,-4.61,;24.09,-1.18,;23.32,-2.51,;.75,-1.22,;2.08,-1.99,;2.08,-3.53,;.75,-4.3,;.75,-5.84,;-.58,-3.53,;-.58,-1.99,)| Show InChI InChI=1S/C51H52ClN11O9S/c1-27-43-45(32-11-13-33(52)14-12-32)57-38(24-42(65)69-7)48-59-58-31(5)63(48)50(43)73-47(27)49(66)55-17-19-71-21-20-70-18-16-54-41(64)26-61-39-25-56-37-22-35(44-28(2)60-72-30(44)4)40(68-6)23-34(37)46(39)62(51(61)67)29(3)36-10-8-9-15-53-36/h8-15,22-23,25,29,38H,16-21,24,26H2,1-7H3,(H,54,64)(H,55,66)/t29-,38?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 5.80 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205441
(6S+IBET-PEG7 (22))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:49.49,7.7,c:51,(51.33,-.89,;50,-.12,;48.67,.65,;47.33,-.12,;46,.65,;44.66,-.12,;44.19,-1.59,;45.19,-2.52,;46.73,-2.14,;44.75,-3.69,;43.21,-3.69,;42.44,-5.03,;43.21,-6.36,;44.75,-6.36,;45.52,-5.03,;42.65,-1.59,;41.88,-2.92,;42.17,-.12,;40.84,.65,;39.75,-.44,;39.64,-2.53,;38.31,.33,;36.76,-.57,;35.42,.2,;34.09,-.57,;32.76,.2,;31.42,-.57,;30.09,.2,;28.75,-.57,;27.42,.2,;26.09,-.57,;24.75,.2,;23.97,-.57,;22.33,.52,;20.78,-.58,;19.77,.19,;18.11,-.58,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;43.33,.65,;43.33,2.19,;44.66,2.96,;46,2.19,;47.33,2.96,;48.67,2.19,;50,2.96,;51.33,2.19,;51.33,.65,;52.42,3.28,;51.72,4.65,;50.2,4.41,;49.11,5.5,)| Show InChI InChI=1S/C60H72ClN11O12S/c1-37-41(5)85-59-54(37)56(43-11-13-44(61)14-12-43)66-49(58-68-67-42(6)72(58)59)34-52(73)63-16-18-77-20-22-79-24-26-81-28-30-83-31-29-82-27-25-80-23-21-78-19-17-64-53(74)36-70-50-35-65-48-32-46(55-38(2)69-84-40(55)4)51(76-7)33-45(48)57(50)71(60(70)75)39(3)47-10-8-9-15-62-47/h8-15,32-33,35,39,49H,16-31,34,36H2,1-7H3,(H,63,73)(H,64,74)/t39-,49+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.10 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205440
(6S+IBET-PEG4 (21))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:40.40,7.7,c:42,(40.11,-1,;38.78,-.23,;37.45,.54,;36.11,-.23,;34.78,.54,;33.44,-.23,;32.97,-1.7,;33.97,-2.63,;35.51,-2.25,;33.53,-3.8,;31.99,-3.8,;31.22,-5.14,;31.99,-6.47,;33.53,-6.47,;34.3,-5.14,;31.43,-1.7,;30.66,-3.03,;30.95,-.23,;29.62,.54,;28.53,-.55,;28.42,-2.64,;27.2,.22,;24.75,.2,;23.97,-.57,;22.33,.52,;20.78,-.58,;19.77,.19,;18.11,-.58,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;32.11,.54,;32.11,2.08,;33.44,2.85,;34.78,2.08,;36.11,2.85,;37.45,2.08,;38.78,2.85,;40.11,2.08,;40.11,.54,;41.2,3.17,;40.5,4.54,;38.98,4.3,;37.89,5.39,)| Show InChI InChI=1S/C54H60ClN11O9S/c1-31-35(5)76-53-48(31)50(37-11-13-38(55)14-12-37)60-43(52-62-61-36(6)66(52)53)28-46(67)57-16-18-71-20-22-73-24-25-74-23-21-72-19-17-58-47(68)30-64-44-29-59-42-26-40(49-32(2)63-75-34(49)4)45(70-7)27-39(42)51(44)65(54(64)69)33(3)41-10-8-9-15-56-41/h8-15,26-27,29,33,43H,16-25,28,30H2,1-7H3,(H,57,67)(H,58,68)/t33-,43+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.20 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205438
(6S+IBET-PEG2 (19))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:34.34,7.7,c:36,(31.86,-.67,;30.53,.1,;29.2,.87,;27.86,.1,;26.53,.87,;25.19,.1,;24.72,-1.37,;25.72,-2.3,;27.26,-1.92,;25.28,-3.47,;23.74,-3.47,;22.97,-4.81,;23.74,-6.14,;25.28,-6.14,;26.05,-4.81,;23.18,-1.37,;22.41,-2.7,;22.7,.1,;21.37,.87,;20.28,-.22,;20.72,-2.31,;18.4,-.66,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;23.86,.87,;23.86,2.41,;25.19,3.18,;26.53,2.41,;27.86,3.18,;29.2,2.41,;30.53,3.18,;31.86,2.41,;31.86,.87,;32.95,3.5,;32.25,4.87,;30.73,4.63,;29.64,5.72,)| Show InChI InChI=1S/C50H52ClN11O7S/c1-27-31(5)70-49-44(27)46(33-11-13-34(51)14-12-33)56-39(48-58-57-32(6)62(48)49)24-42(63)53-16-18-67-20-21-68-19-17-54-43(64)26-60-40-25-55-38-22-36(45-28(2)59-69-30(45)4)41(66-7)23-35(38)47(40)61(50(60)65)29(3)37-10-8-9-15-52-37/h8-15,22-23,25,29,39H,16-21,24,26H2,1-7H3,(H,53,63)(H,54,64)/t29-,39+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205447
(2S+IBET-PEG4 (27))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:62.68,c:6,(-6.17,1.55,;-4.68,2.29,;-3.42,1.17,;-3.58,-.38,;-2.34,1.92,;-1.01,1.15,;-.39,-.26,;1.1,-.66,;2.34,.25,;3.82,-.15,;3.93,-1.48,;4.66,1.15,;3.69,2.34,;2.39,1.79,;1.23,2.8,;1.38,4.36,;2.71,5.13,;-.03,4.99,;-1.06,3.84,;-.29,2.51,;5.67,.63,;5.67,-.66,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;27.2,.22,;28.53,-.55,;28.42,-2.64,;29.62,.54,;30.95,-.23,;32.11,.54,;32.11,2.08,;33.44,2.85,;34.78,2.08,;36.11,2.85,;37.45,2.08,;38.78,2.85,;40.11,2.08,;40.11,.54,;41.2,3.17,;40.5,4.54,;38.98,4.3,;37.89,5.39,;37.45,.54,;38.78,-.23,;40.11,-1,;36.11,-.23,;34.78,.54,;33.44,-.23,;32.97,-1.7,;33.97,-2.63,;35.51,-2.25,;33.53,-3.8,;31.99,-3.8,;31.22,-5.14,;31.99,-6.47,;33.53,-6.47,;34.3,-5.14,;31.43,-1.7,;30.66,-3.03,;1.5,-2.15,;2.98,-2.55,;3.38,-4.04,;2.29,-5.12,;2.69,-6.61,;.81,-4.73,;.41,-3.24,)| Show InChI InChI=1S/C55H60ClN11O11S/c1-31-47-49(36-11-13-37(56)14-12-36)61-42(28-46(69)73-7)52-63-62-35(5)67(52)54(47)79-51(31)53(70)59-17-19-75-21-23-77-25-24-76-22-20-74-18-16-58-45(68)30-65-43-29-60-41-26-39(48-32(2)64-78-34(48)4)44(72-6)27-38(41)50(43)66(55(65)71)33(3)40-10-8-9-15-57-40/h8-15,26-27,29,33,42H,16-25,28,30H2,1-7H3,(H,58,68)(H,59,70)/t33-,42?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10.3 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205446
(2S+IBET-PEG3 (26))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:59.65,c:6,(-7.04,.67,;-5.55,1.41,;-4.29,.29,;-4.45,-1.26,;-3.21,1.04,;-1.88,.27,;-1.26,-1.14,;.23,-1.54,;1.47,-.62,;2.95,-1.02,;3.72,-2.36,;3.79,.27,;2.82,1.46,;1.52,.91,;.36,1.92,;.51,3.48,;1.84,4.25,;-.9,4.11,;-1.93,2.97,;-1.16,1.63,;5.34,.14,;5.75,-1.4,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.44,.19,;20.78,-.58,;22.36,.11,;24.13,-1.1,;24.02,-3.19,;25.22,-.01,;26.55,-.78,;27.71,-.01,;27.71,1.53,;29.04,2.3,;30.38,1.53,;31.71,2.3,;33.05,1.53,;34.38,2.3,;35.71,1.53,;35.71,-.01,;36.8,2.62,;36.1,3.99,;34.58,3.75,;33.49,4.84,;33.05,-.01,;34.38,-.78,;35.71,-1.55,;31.71,-.78,;30.38,-.01,;29.04,-.78,;28.57,-2.25,;29.57,-3.18,;31.11,-2.8,;29.13,-4.35,;27.59,-4.35,;26.82,-5.69,;27.59,-7.02,;29.13,-7.02,;29.9,-5.69,;27.03,-2.25,;26.26,-3.58,;.63,-3.03,;2.11,-3.43,;2.51,-4.91,;1.42,-6,;1.82,-7.49,;-.06,-5.6,;-.46,-4.12,)| Show InChI InChI=1S/C53H56ClN11O10S/c1-29-45-47(34-11-13-35(54)14-12-34)59-40(26-44(67)71-7)50-61-60-33(5)65(50)52(45)76-49(29)51(68)57-17-19-73-21-23-74-22-20-72-18-16-56-43(66)28-63-41-27-58-39-24-37(46-30(2)62-75-32(46)4)42(70-6)25-36(39)48(41)64(53(63)69)31(3)38-10-8-9-15-55-38/h8-15,24-25,27,31,40H,16-23,26,28H2,1-7H3,(H,56,66)(H,57,68)/t31-,40?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11.3 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205441
(6S+IBET-PEG7 (22))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:49.49,7.7,c:51,(51.33,-.89,;50,-.12,;48.67,.65,;47.33,-.12,;46,.65,;44.66,-.12,;44.19,-1.59,;45.19,-2.52,;46.73,-2.14,;44.75,-3.69,;43.21,-3.69,;42.44,-5.03,;43.21,-6.36,;44.75,-6.36,;45.52,-5.03,;42.65,-1.59,;41.88,-2.92,;42.17,-.12,;40.84,.65,;39.75,-.44,;39.64,-2.53,;38.31,.33,;36.76,-.57,;35.42,.2,;34.09,-.57,;32.76,.2,;31.42,-.57,;30.09,.2,;28.75,-.57,;27.42,.2,;26.09,-.57,;24.75,.2,;23.97,-.57,;22.33,.52,;20.78,-.58,;19.77,.19,;18.11,-.58,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;43.33,.65,;43.33,2.19,;44.66,2.96,;46,2.19,;47.33,2.96,;48.67,2.19,;50,2.96,;51.33,2.19,;51.33,.65,;52.42,3.28,;51.72,4.65,;50.2,4.41,;49.11,5.5,)| Show InChI InChI=1S/C60H72ClN11O12S/c1-37-41(5)85-59-54(37)56(43-11-13-44(61)14-12-43)66-49(58-68-67-42(6)72(58)59)34-52(73)63-16-18-77-20-22-79-24-26-81-28-30-83-31-29-82-27-25-80-23-21-78-19-17-64-53(74)36-70-50-35-65-48-32-46(55-38(2)69-84-40(55)4)51(76-7)33-45(48)57(50)71(60(70)75)39(3)47-10-8-9-15-62-47/h8-15,32-33,35,39,49H,16-31,34,36H2,1-7H3,(H,63,73)(H,64,74)/t39-,49+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11.5 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205437
(6S+IBET-PEG1 (18))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:31.31,7.7,c:33,(28.23,-.23,;26.9,.54,;25.57,1.31,;24.23,.54,;22.9,1.31,;21.56,.54,;21.09,-.93,;22.09,-1.86,;23.63,-1.48,;21.65,-3.03,;20.11,-3.03,;19.34,-4.37,;20.11,-5.7,;21.65,-5.7,;22.42,-4.37,;19.55,-.93,;18.78,-2.26,;19.07,.54,;17.74,1.31,;16.65,.22,;16.65,-1.32,;14.99,.99,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;20.23,1.31,;20.23,2.85,;21.56,3.62,;22.9,2.85,;24.23,3.62,;25.57,2.85,;26.9,3.62,;28.23,2.85,;28.23,1.31,;29.32,3.94,;28.62,5.31,;27.1,5.07,;26.01,6.16,)| Show InChI InChI=1S/C48H48ClN11O6S/c1-25-29(5)67-47-42(25)44(31-11-13-32(49)14-12-31)54-37(46-56-55-30(6)60(46)47)22-40(61)51-16-18-65-19-17-52-41(62)24-58-38-23-53-36-20-34(43-26(2)57-66-28(43)4)39(64-7)21-33(36)45(38)59(48(58)63)27(3)35-10-8-9-15-50-35/h8-15,20-21,23,27,37H,16-19,22,24H2,1-7H3,(H,51,61)(H,52,62)/t27-,37+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12.1 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205442
(2S+IBET-PEG7 (28))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:71.77,c:6,(-6.15,-3.12,;-4.9,-2.02,;-3.4,-2.78,;-3.15,-4.32,;-2.55,-1.78,;-1.06,-2.18,;-.1,-3.38,;1.44,-3.38,;2.4,-2.18,;3.94,-2.18,;5.03,-3.27,;4.42,-.71,;3.17,.19,;2.06,-.68,;.67,-.01,;.42,1.54,;1.5,2.63,;-1.11,1.78,;-1.8,.41,;-.72,-.68,;6,-.44,;6.82,-1.57,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;26.09,-.57,;27.42,.2,;28.75,-.57,;30.09,.2,;31.42,-.57,;32.76,.2,;34.09,-.57,;35.42,.2,;36.76,-.57,;38.31,.33,;39.75,-.44,;39.64,-2.53,;40.84,.65,;42.17,-.12,;43.33,.65,;43.33,2.19,;44.66,2.96,;46,2.19,;47.33,2.96,;48.67,2.19,;50,2.96,;51.33,2.19,;51.33,.65,;52.42,3.28,;51.72,4.65,;50.2,4.41,;49.11,5.5,;48.67,.65,;50,-.12,;51.33,-.89,;47.33,-.12,;46,.65,;44.66,-.12,;44.19,-1.59,;45.19,-2.52,;46.73,-2.14,;44.75,-3.69,;43.21,-3.69,;42.44,-5.03,;43.21,-6.36,;44.75,-6.36,;45.52,-5.03,;42.65,-1.59,;41.88,-2.92,;2.21,-4.72,;3.75,-4.72,;4.52,-6.05,;3.75,-7.38,;4.52,-8.72,;2.21,-7.38,;1.44,-6.05,)| Show InChI InChI=1S/C61H72ClN11O14S/c1-37-53-55(42-11-13-43(62)14-12-42)67-48(34-52(75)79-7)58-69-68-41(5)73(58)60(53)88-57(37)59(76)65-17-19-81-21-23-83-25-27-85-29-31-86-30-28-84-26-24-82-22-20-80-18-16-64-51(74)36-71-49-35-66-47-32-45(54-38(2)70-87-40(54)4)50(78-6)33-44(47)56(49)72(61(71)77)39(3)46-10-8-9-15-63-46/h8-15,32-33,35,39,48H,16-31,34,36H2,1-7H3,(H,64,74)(H,65,76)/t39-,48?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13.2 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205452
(IBETx2-PEG7 (34))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:70.74,7.7,(-6.8,-1.11,;-5.46,-.34,;-4.13,.43,;-2.8,-.34,;-1.46,.43,;-.13,-.34,;.35,-1.8,;-.66,-2.74,;-2.2,-2.35,;-.22,-3.91,;1.32,-3.91,;2.09,-5.24,;1.32,-6.58,;-.22,-6.58,;-.99,-5.24,;1.89,-1.8,;2.66,-3.14,;2.36,-.34,;3.7,.43,;5.45,-.22,;5.94,-1.68,;6.84,1.15,;8.15,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;26.09,-.57,;27.42,.2,;28.75,-.57,;30.09,.2,;31.42,-.57,;32.76,.2,;34.09,-.57,;35.42,.2,;36.76,-.57,;38.31,.33,;39.75,-.44,;39.64,-2.53,;40.84,.65,;42.17,-.12,;43.33,.65,;43.33,2.19,;44.66,2.96,;46,2.19,;47.33,2.96,;48.67,2.19,;50,2.96,;51.33,2.19,;51.33,.65,;52.42,3.28,;51.72,4.65,;50.2,4.41,;49.11,5.5,;48.67,.65,;50,-.12,;51.33,-.89,;47.33,-.12,;46,.65,;44.66,-.12,;44.19,-1.59,;45.19,-2.52,;46.73,-2.14,;44.75,-3.69,;43.21,-3.69,;42.44,-5.03,;43.21,-6.36,;44.75,-6.36,;45.52,-5.03,;42.65,-1.59,;41.88,-2.92,;1.2,.43,;1.2,1.97,;-.13,2.74,;-1.46,1.97,;-2.8,2.74,;-4.13,1.97,;-5.46,2.74,;-6.8,1.97,;-6.8,.43,;-7.89,3.06,;-7.19,4.43,;-5.67,4.19,;-4.58,5.28,)| Show InChI InChI=1S/C66H78N12O15/c1-41-61(45(5)92-73-41)49-33-53-47(35-57(49)83-7)63-55(37-71-53)75(65(81)77(63)43(3)51-13-9-11-15-67-51)39-59(79)69-17-19-85-21-23-87-25-27-89-29-31-91-32-30-90-28-26-88-24-22-86-20-18-70-60(80)40-76-56-38-72-54-34-50(62-42(2)74-93-46(62)6)58(84-8)36-48(54)64(56)78(66(76)82)44(4)52-14-10-12-16-68-52/h9-16,33-38,43-44H,17-32,39-40H2,1-8H3,(H,69,79)(H,70,80)/t43-,44+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13.6 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205442
(2S+IBET-PEG7 (28))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:71.77,c:6,(-6.15,-3.12,;-4.9,-2.02,;-3.4,-2.78,;-3.15,-4.32,;-2.55,-1.78,;-1.06,-2.18,;-.1,-3.38,;1.44,-3.38,;2.4,-2.18,;3.94,-2.18,;5.03,-3.27,;4.42,-.71,;3.17,.19,;2.06,-.68,;.67,-.01,;.42,1.54,;1.5,2.63,;-1.11,1.78,;-1.8,.41,;-.72,-.68,;6,-.44,;6.82,-1.57,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;26.09,-.57,;27.42,.2,;28.75,-.57,;30.09,.2,;31.42,-.57,;32.76,.2,;34.09,-.57,;35.42,.2,;36.76,-.57,;38.31,.33,;39.75,-.44,;39.64,-2.53,;40.84,.65,;42.17,-.12,;43.33,.65,;43.33,2.19,;44.66,2.96,;46,2.19,;47.33,2.96,;48.67,2.19,;50,2.96,;51.33,2.19,;51.33,.65,;52.42,3.28,;51.72,4.65,;50.2,4.41,;49.11,5.5,;48.67,.65,;50,-.12,;51.33,-.89,;47.33,-.12,;46,.65,;44.66,-.12,;44.19,-1.59,;45.19,-2.52,;46.73,-2.14,;44.75,-3.69,;43.21,-3.69,;42.44,-5.03,;43.21,-6.36,;44.75,-6.36,;45.52,-5.03,;42.65,-1.59,;41.88,-2.92,;2.21,-4.72,;3.75,-4.72,;4.52,-6.05,;3.75,-7.38,;4.52,-8.72,;2.21,-7.38,;1.44,-6.05,)| Show InChI InChI=1S/C61H72ClN11O14S/c1-37-53-55(42-11-13-43(62)14-12-42)67-48(34-52(75)79-7)58-69-68-41(5)73(58)60(53)88-57(37)59(76)65-17-19-81-21-23-83-25-27-85-29-31-86-30-28-84-26-24-82-22-20-80-18-16-64-51(74)36-71-49-35-66-47-32-45(54-38(2)70-87-40(54)4)50(78-6)33-44(47)56(49)72(61(71)77)39(3)46-10-8-9-15-63-46/h8-15,32-33,35,39,48H,16-31,34,36H2,1-7H3,(H,64,74)(H,65,76)/t39-,48?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 17.4 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205444
(2S+IBET-PEG1 (24))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:53.59,c:6,(-5.7,4.34,;-4.06,4.67,;-3.14,3.26,;-3.7,1.8,;-1.9,3.7,;-.81,2.61,;-.58,1.09,;.75,.32,;2.18,.88,;3.52,.11,;3.92,-1.37,;4.66,1.15,;4.04,2.55,;2.64,2.36,;1.77,3.63,;2.33,5.1,;3.81,5.5,;1.13,6.07,;-.16,5.23,;.24,3.74,;5.75,.22,;5.75,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.99,.99,;16.65,.22,;16.65,-1.32,;17.74,1.31,;19.07,.54,;20.23,1.31,;20.23,2.85,;21.56,3.62,;22.9,2.85,;24.23,3.62,;25.57,2.85,;26.9,3.62,;28.23,2.85,;28.23,1.31,;29.32,3.94,;28.62,5.31,;27.1,5.07,;26.01,6.16,;25.57,1.31,;26.9,.54,;28.23,-.23,;24.23,.54,;22.9,1.31,;21.56,.54,;21.09,-.93,;22.09,-1.86,;23.63,-1.48,;21.65,-3.03,;20.11,-3.03,;19.34,-4.37,;20.11,-5.7,;21.65,-5.7,;22.42,-4.37,;19.55,-.93,;18.78,-2.26,;.75,-1.22,;2.08,-1.99,;2.08,-3.53,;.75,-4.3,;.75,-5.84,;-.58,-3.53,;-.58,-1.99,)| Show InChI InChI=1S/C49H48ClN11O8S/c1-25-41-43(30-11-13-31(50)14-12-30)55-36(22-40(63)67-7)46-57-56-29(5)61(46)48(41)70-45(25)47(64)53-17-19-68-18-16-52-39(62)24-59-37-23-54-35-20-33(42-26(2)58-69-28(42)4)38(66-6)21-32(35)44(37)60(49(59)65)27(3)34-10-8-9-15-51-34/h8-15,20-21,23,27,36H,16-19,22,24H2,1-7H3,(H,52,62)(H,53,64)/t27-,36?/m1/s1 | PDB
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| Article
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| n/a | n/a | 18.1 | 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 | |
Bromodomain-containing protein 4 [44-168]
(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
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| n/a | n/a | 21 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205447
(2S+IBET-PEG4 (27))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:62.68,c:6,(-6.17,1.55,;-4.68,2.29,;-3.42,1.17,;-3.58,-.38,;-2.34,1.92,;-1.01,1.15,;-.39,-.26,;1.1,-.66,;2.34,.25,;3.82,-.15,;3.93,-1.48,;4.66,1.15,;3.69,2.34,;2.39,1.79,;1.23,2.8,;1.38,4.36,;2.71,5.13,;-.03,4.99,;-1.06,3.84,;-.29,2.51,;5.67,.63,;5.67,-.66,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;27.2,.22,;28.53,-.55,;28.42,-2.64,;29.62,.54,;30.95,-.23,;32.11,.54,;32.11,2.08,;33.44,2.85,;34.78,2.08,;36.11,2.85,;37.45,2.08,;38.78,2.85,;40.11,2.08,;40.11,.54,;41.2,3.17,;40.5,4.54,;38.98,4.3,;37.89,5.39,;37.45,.54,;38.78,-.23,;40.11,-1,;36.11,-.23,;34.78,.54,;33.44,-.23,;32.97,-1.7,;33.97,-2.63,;35.51,-2.25,;33.53,-3.8,;31.99,-3.8,;31.22,-5.14,;31.99,-6.47,;33.53,-6.47,;34.3,-5.14,;31.43,-1.7,;30.66,-3.03,;1.5,-2.15,;2.98,-2.55,;3.38,-4.04,;2.29,-5.12,;2.69,-6.61,;.81,-4.73,;.41,-3.24,)| Show InChI InChI=1S/C55H60ClN11O11S/c1-31-47-49(36-11-13-37(56)14-12-36)61-42(28-46(69)73-7)52-63-62-35(5)67(52)54(47)79-51(31)53(70)59-17-19-75-21-23-77-25-24-76-22-20-74-18-16-58-45(68)30-65-43-29-60-41-26-39(48-32(2)64-78-34(48)4)44(72-6)27-38(41)50(43)66(55(65)71)33(3)40-10-8-9-15-57-40/h8-15,26-27,29,33,42H,16-25,28,30H2,1-7H3,(H,58,68)(H,59,70)/t33-,42?/m1/s1 | PDB
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| PC cid
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| Article
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| n/a | n/a | 21.7 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205454
(2S+IBET-PEG2 (25))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:56.62,c:6,(-5.7,4.34,;-4.06,4.67,;-3.14,3.26,;-3.7,1.8,;-1.9,3.7,;-.81,2.61,;-.58,1.09,;.75,.32,;2.18,.88,;3.52,.11,;3.92,-1.37,;4.66,1.15,;4.04,2.55,;2.64,2.36,;1.77,3.63,;2.33,5.1,;3.81,5.5,;1.13,6.07,;-.16,5.23,;.24,3.74,;5.75,.22,;5.75,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.93,.06,;17.27,.83,;19.03,-.17,;21.02,.8,;21.32,2.14,;22.03,.07,;23.61,.29,;24.77,1.06,;24.77,2.6,;26.1,3.37,;27.44,2.6,;28.77,3.37,;30.1,2.6,;31.44,3.37,;32.77,2.6,;32.77,1.06,;33.86,3.69,;33.16,5.06,;31.64,4.82,;30.55,5.91,;30.1,1.06,;31.44,.29,;32.77,-.48,;28.77,.29,;27.44,1.06,;26.1,.29,;25.63,-1.18,;26.63,-2.11,;28.17,-1.73,;26.19,-3.28,;24.65,-3.28,;23.88,-4.61,;24.65,-5.95,;26.19,-5.95,;26.96,-4.61,;24.09,-1.18,;23.32,-2.51,;.75,-1.22,;2.08,-1.99,;2.08,-3.53,;.75,-4.3,;.75,-5.84,;-.58,-3.53,;-.58,-1.99,)| Show InChI InChI=1S/C51H52ClN11O9S/c1-27-43-45(32-11-13-33(52)14-12-32)57-38(24-42(65)69-7)48-59-58-31(5)63(48)50(43)73-47(27)49(66)55-17-19-71-21-20-70-18-16-54-41(64)26-61-39-25-56-37-22-35(44-28(2)60-72-30(44)4)40(68-6)23-34(37)46(39)62(51(61)67)29(3)36-10-8-9-15-53-36/h8-15,22-23,25,29,38H,16-21,24,26H2,1-7H3,(H,54,64)(H,55,66)/t29-,38?/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23.2 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205439
(6S+IBET-PEG3 (20))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:37.37,7.7,c:39,(35.71,-1.55,;34.38,-.78,;33.05,-.01,;31.71,-.78,;30.38,-.01,;29.04,-.78,;28.57,-2.25,;29.57,-3.18,;31.11,-2.8,;29.13,-4.35,;27.59,-4.35,;26.82,-5.69,;27.59,-7.02,;29.13,-7.02,;29.9,-5.69,;27.03,-2.25,;26.26,-3.58,;26.55,-.78,;25.22,-.01,;24.13,-1.1,;24.02,-3.19,;22.36,.11,;20.78,-.58,;19.44,.19,;18.11,-.58,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;27.71,-.01,;27.71,1.53,;29.04,2.3,;30.38,1.53,;31.71,2.3,;33.05,1.53,;34.38,2.3,;35.71,1.53,;35.71,-.01,;36.8,2.62,;36.1,3.99,;34.58,3.75,;33.49,4.84,)| Show InChI InChI=1S/C52H56ClN11O8S/c1-29-33(5)73-51-46(29)48(35-11-13-36(53)14-12-35)58-41(50-60-59-34(6)64(50)51)26-44(65)55-16-18-69-20-22-71-23-21-70-19-17-56-45(66)28-62-42-27-57-40-24-38(47-30(2)61-72-32(47)4)43(68-7)25-37(40)49(42)63(52(62)67)31(3)39-10-8-9-15-54-39/h8-15,24-25,27,31,41H,16-23,26,28H2,1-7H3,(H,55,65)(H,56,66)/t31-,41+/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 27.4 | 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 | |
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
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) |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205440
(6S+IBET-PEG4 (21))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:40.40,7.7,c:42,(40.11,-1,;38.78,-.23,;37.45,.54,;36.11,-.23,;34.78,.54,;33.44,-.23,;32.97,-1.7,;33.97,-2.63,;35.51,-2.25,;33.53,-3.8,;31.99,-3.8,;31.22,-5.14,;31.99,-6.47,;33.53,-6.47,;34.3,-5.14,;31.43,-1.7,;30.66,-3.03,;30.95,-.23,;29.62,.54,;28.53,-.55,;28.42,-2.64,;27.2,.22,;24.75,.2,;23.97,-.57,;22.33,.52,;20.78,-.58,;19.77,.19,;18.11,-.58,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;32.11,.54,;32.11,2.08,;33.44,2.85,;34.78,2.08,;36.11,2.85,;37.45,2.08,;38.78,2.85,;40.11,2.08,;40.11,.54,;41.2,3.17,;40.5,4.54,;38.98,4.3,;37.89,5.39,)| Show InChI InChI=1S/C54H60ClN11O9S/c1-31-35(5)76-53-48(31)50(37-11-13-38(55)14-12-37)60-43(52-62-61-36(6)66(52)53)28-46(67)57-16-18-71-20-22-73-24-25-74-23-21-72-19-17-58-47(68)30-64-44-29-59-42-26-40(49-32(2)63-75-34(49)4)45(70-7)27-39(42)51(44)65(54(64)69)33(3)41-10-8-9-15-56-41/h8-15,26-27,29,33,43H,16-25,28,30H2,1-7H3,(H,57,67)(H,58,68)/t33-,43+/m1/s1 | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 29.5 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205452
(IBETx2-PEG7 (34))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:70.74,7.7,(-6.8,-1.11,;-5.46,-.34,;-4.13,.43,;-2.8,-.34,;-1.46,.43,;-.13,-.34,;.35,-1.8,;-.66,-2.74,;-2.2,-2.35,;-.22,-3.91,;1.32,-3.91,;2.09,-5.24,;1.32,-6.58,;-.22,-6.58,;-.99,-5.24,;1.89,-1.8,;2.66,-3.14,;2.36,-.34,;3.7,.43,;5.45,-.22,;5.94,-1.68,;6.84,1.15,;8.15,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;26.09,-.57,;27.42,.2,;28.75,-.57,;30.09,.2,;31.42,-.57,;32.76,.2,;34.09,-.57,;35.42,.2,;36.76,-.57,;38.31,.33,;39.75,-.44,;39.64,-2.53,;40.84,.65,;42.17,-.12,;43.33,.65,;43.33,2.19,;44.66,2.96,;46,2.19,;47.33,2.96,;48.67,2.19,;50,2.96,;51.33,2.19,;51.33,.65,;52.42,3.28,;51.72,4.65,;50.2,4.41,;49.11,5.5,;48.67,.65,;50,-.12,;51.33,-.89,;47.33,-.12,;46,.65,;44.66,-.12,;44.19,-1.59,;45.19,-2.52,;46.73,-2.14,;44.75,-3.69,;43.21,-3.69,;42.44,-5.03,;43.21,-6.36,;44.75,-6.36,;45.52,-5.03,;42.65,-1.59,;41.88,-2.92,;1.2,.43,;1.2,1.97,;-.13,2.74,;-1.46,1.97,;-2.8,2.74,;-4.13,1.97,;-5.46,2.74,;-6.8,1.97,;-6.8,.43,;-7.89,3.06,;-7.19,4.43,;-5.67,4.19,;-4.58,5.28,)| Show InChI InChI=1S/C66H78N12O15/c1-41-61(45(5)92-73-41)49-33-53-47(35-57(49)83-7)63-55(37-71-53)75(65(81)77(63)43(3)51-13-9-11-15-67-51)39-59(79)69-17-19-85-21-23-87-25-27-89-29-31-91-32-30-90-28-26-88-24-22-86-20-18-70-60(80)40-76-56-38-72-54-34-50(62-42(2)74-93-46(62)6)58(84-8)36-48(54)64(56)78(66(76)82)44(4)52-14-10-12-16-68-52/h9-16,33-38,43-44H,17-32,39-40H2,1-8H3,(H,69,79)(H,70,80)/t43-,44+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 30.5 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205446
(2S+IBET-PEG3 (26))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCOCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:59.65,c:6,(-7.04,.67,;-5.55,1.41,;-4.29,.29,;-4.45,-1.26,;-3.21,1.04,;-1.88,.27,;-1.26,-1.14,;.23,-1.54,;1.47,-.62,;2.95,-1.02,;3.72,-2.36,;3.79,.27,;2.82,1.46,;1.52,.91,;.36,1.92,;.51,3.48,;1.84,4.25,;-.9,4.11,;-1.93,2.97,;-1.16,1.63,;5.34,.14,;5.75,-1.4,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.44,.19,;20.78,-.58,;22.36,.11,;24.13,-1.1,;24.02,-3.19,;25.22,-.01,;26.55,-.78,;27.71,-.01,;27.71,1.53,;29.04,2.3,;30.38,1.53,;31.71,2.3,;33.05,1.53,;34.38,2.3,;35.71,1.53,;35.71,-.01,;36.8,2.62,;36.1,3.99,;34.58,3.75,;33.49,4.84,;33.05,-.01,;34.38,-.78,;35.71,-1.55,;31.71,-.78,;30.38,-.01,;29.04,-.78,;28.57,-2.25,;29.57,-3.18,;31.11,-2.8,;29.13,-4.35,;27.59,-4.35,;26.82,-5.69,;27.59,-7.02,;29.13,-7.02,;29.9,-5.69,;27.03,-2.25,;26.26,-3.58,;.63,-3.03,;2.11,-3.43,;2.51,-4.91,;1.42,-6,;1.82,-7.49,;-.06,-5.6,;-.46,-4.12,)| Show InChI InChI=1S/C53H56ClN11O10S/c1-29-45-47(34-11-13-35(54)14-12-34)59-40(26-44(67)71-7)50-61-60-33(5)65(50)52(45)76-49(29)51(68)57-17-19-73-21-23-74-22-20-72-18-16-56-43(66)28-63-41-27-58-39-24-37(46-30(2)62-75-32(46)4)42(70-6)25-36(39)48(41)64(53(63)69)31(3)38-10-8-9-15-55-38/h8-15,24-25,27,31,40H,16-23,26,28H2,1-7H3,(H,56,66)(H,57,68)/t31-,40?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 31.7 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205444
(2S+IBET-PEG1 (24))Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1 |r,wD:53.59,c:6,(-5.7,4.34,;-4.06,4.67,;-3.14,3.26,;-3.7,1.8,;-1.9,3.7,;-.81,2.61,;-.58,1.09,;.75,.32,;2.18,.88,;3.52,.11,;3.92,-1.37,;4.66,1.15,;4.04,2.55,;2.64,2.36,;1.77,3.63,;2.33,5.1,;3.81,5.5,;1.13,6.07,;-.16,5.23,;.24,3.74,;5.75,.22,;5.75,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.99,.99,;16.65,.22,;16.65,-1.32,;17.74,1.31,;19.07,.54,;20.23,1.31,;20.23,2.85,;21.56,3.62,;22.9,2.85,;24.23,3.62,;25.57,2.85,;26.9,3.62,;28.23,2.85,;28.23,1.31,;29.32,3.94,;28.62,5.31,;27.1,5.07,;26.01,6.16,;25.57,1.31,;26.9,.54,;28.23,-.23,;24.23,.54,;22.9,1.31,;21.56,.54,;21.09,-.93,;22.09,-1.86,;23.63,-1.48,;21.65,-3.03,;20.11,-3.03,;19.34,-4.37,;20.11,-5.7,;21.65,-5.7,;22.42,-4.37,;19.55,-.93,;18.78,-2.26,;.75,-1.22,;2.08,-1.99,;2.08,-3.53,;.75,-4.3,;.75,-5.84,;-.58,-3.53,;-.58,-1.99,)| Show InChI InChI=1S/C49H48ClN11O8S/c1-25-41-43(30-11-13-31(50)14-12-30)55-36(22-40(63)67-7)46-57-56-29(5)61(46)48(41)70-45(25)47(64)53-17-19-68-18-16-52-39(62)24-59-37-23-54-35-20-33(42-26(2)58-69-28(42)4)38(66-6)21-32(35)44(37)60(49(59)65)27(3)34-10-8-9-15-51-34/h8-15,20-21,23,27,36H,16-19,22,24H2,1-7H3,(H,52,62)(H,53,64)/t27-,36?/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 40.3 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205450
(IBETx2-PEG3 (32))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:58.62,7.7,(-6.47,-.67,;-5.13,.1,;-3.8,.87,;-2.47,.1,;-1.13,.87,;.2,.1,;.68,-1.36,;-.33,-2.3,;-1.87,-1.91,;.11,-3.47,;1.65,-3.47,;2.42,-4.8,;1.65,-6.14,;.11,-6.14,;-.66,-4.8,;2.22,-1.36,;2.99,-2.7,;2.69,.1,;4.03,.87,;5.34,.14,;5.75,-1.4,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.44,.19,;20.78,-.58,;22.36,.11,;24.13,-1.1,;24.02,-3.19,;25.22,-.01,;26.55,-.78,;27.71,-.01,;27.71,1.53,;29.04,2.3,;30.38,1.53,;31.71,2.3,;33.05,1.53,;34.38,2.3,;35.71,1.53,;35.71,-.01,;36.8,2.62,;36.1,3.99,;34.58,3.75,;33.49,4.84,;33.05,-.01,;34.38,-.78,;35.71,-1.55,;31.71,-.78,;30.38,-.01,;29.04,-.78,;28.57,-2.25,;29.57,-3.18,;31.11,-2.8,;29.13,-4.35,;27.59,-4.35,;26.82,-5.69,;27.59,-7.02,;29.13,-7.02,;29.9,-5.69,;27.03,-2.25,;26.26,-3.58,;1.53,.87,;1.53,2.41,;.2,3.18,;-1.13,2.41,;-2.47,3.18,;-3.8,2.41,;-5.13,3.18,;-6.47,2.41,;-6.47,.87,;-7.56,3.5,;-6.86,4.87,;-5.34,4.63,;-4.25,5.72,)| Show InChI InChI=1S/C58H62N12O11/c1-33-53(37(5)80-65-33)41-25-45-39(27-49(41)75-7)55-47(29-63-45)67(57(73)69(55)35(3)43-13-9-11-15-59-43)31-51(71)61-17-19-77-21-23-79-24-22-78-20-18-62-52(72)32-68-48-30-64-46-26-42(54-34(2)66-81-38(54)6)50(76-8)28-40(46)56(48)70(58(68)74)36(4)44-14-10-12-16-60-44/h9-16,25-30,35-36H,17-24,31-32H2,1-8H3,(H,61,71)(H,62,72)/t35-,36+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 53.4 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205437
(6S+IBET-PEG1 (18))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:31.31,7.7,c:33,(28.23,-.23,;26.9,.54,;25.57,1.31,;24.23,.54,;22.9,1.31,;21.56,.54,;21.09,-.93,;22.09,-1.86,;23.63,-1.48,;21.65,-3.03,;20.11,-3.03,;19.34,-4.37,;20.11,-5.7,;21.65,-5.7,;22.42,-4.37,;19.55,-.93,;18.78,-2.26,;19.07,.54,;17.74,1.31,;16.65,.22,;16.65,-1.32,;14.99,.99,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;20.23,1.31,;20.23,2.85,;21.56,3.62,;22.9,2.85,;24.23,3.62,;25.57,2.85,;26.9,3.62,;28.23,2.85,;28.23,1.31,;29.32,3.94,;28.62,5.31,;27.1,5.07,;26.01,6.16,)| Show InChI InChI=1S/C48H48ClN11O6S/c1-25-29(5)67-47-42(25)44(31-11-13-32(49)14-12-31)54-37(46-56-55-30(6)60(46)47)22-40(61)51-16-18-65-19-17-52-41(62)24-58-38-23-53-36-20-34(43-26(2)57-66-28(43)4)39(64-7)21-33(36)45(38)59(48(58)63)27(3)35-10-8-9-15-50-35/h8-15,20-21,23,27,37H,16-19,22,24H2,1-7H3,(H,51,61)(H,52,62)/t27-,37+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 54 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205438
(6S+IBET-PEG2 (19))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:34.34,7.7,c:36,(31.86,-.67,;30.53,.1,;29.2,.87,;27.86,.1,;26.53,.87,;25.19,.1,;24.72,-1.37,;25.72,-2.3,;27.26,-1.92,;25.28,-3.47,;23.74,-3.47,;22.97,-4.81,;23.74,-6.14,;25.28,-6.14,;26.05,-4.81,;23.18,-1.37,;22.41,-2.7,;22.7,.1,;21.37,.87,;20.28,-.22,;20.72,-2.31,;18.4,-.66,;17.02,.51,;15.69,-.26,;14.6,.83,;13.26,.06,;11.93,.83,;10.6,.06,;9.26,.83,;7.93,.06,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;23.86,.87,;23.86,2.41,;25.19,3.18,;26.53,2.41,;27.86,3.18,;29.2,2.41,;30.53,3.18,;31.86,2.41,;31.86,.87,;32.95,3.5,;32.25,4.87,;30.73,4.63,;29.64,5.72,)| Show InChI InChI=1S/C50H52ClN11O7S/c1-27-31(5)70-49-44(27)46(33-11-13-34(51)14-12-33)56-39(48-58-57-32(6)62(48)49)24-42(63)53-16-18-67-20-21-68-19-17-54-43(64)26-60-40-25-55-38-22-36(45-28(2)59-69-30(45)4)41(66-7)23-35(38)47(40)61(50(60)65)29(3)37-10-8-9-15-52-37/h8-15,22-23,25,29,39H,16-21,24,26H2,1-7H3,(H,53,63)(H,54,64)/t29-,39+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 58.6 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205451
(IBETx2-PEG4 (33))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:61.65,7.7,(-5.92,-.12,;-4.58,.65,;-3.25,1.42,;-1.92,.65,;-.58,1.42,;.75,.65,;1.23,-.81,;.22,-1.75,;-1.32,-1.36,;.66,-2.92,;2.2,-2.92,;2.97,-4.25,;2.2,-5.59,;.66,-5.59,;-.11,-4.25,;2.77,-.81,;3.54,-2.15,;3.24,.65,;4.58,1.42,;5.67,.63,;5.67,-.66,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;27.2,.22,;28.53,-.55,;28.42,-2.64,;29.62,.54,;30.95,-.23,;32.11,.54,;32.11,2.08,;33.44,2.85,;34.78,2.08,;36.11,2.85,;37.45,2.08,;38.78,2.85,;40.11,2.08,;40.11,.54,;41.2,3.17,;40.5,4.54,;38.98,4.3,;37.89,5.39,;37.45,.54,;38.78,-.23,;40.11,-1,;36.11,-.23,;34.78,.54,;33.44,-.23,;32.97,-1.7,;33.97,-2.63,;35.51,-2.25,;33.53,-3.8,;31.99,-3.8,;31.22,-5.14,;31.99,-6.47,;33.53,-6.47,;34.3,-5.14,;31.43,-1.7,;30.66,-3.03,;2.08,1.42,;2.08,2.96,;.75,3.73,;-.58,2.96,;-1.92,3.73,;-3.25,2.96,;-4.58,3.73,;-5.92,2.96,;-5.92,1.42,;-7.01,4.05,;-6.31,5.42,;-4.79,5.18,;-3.7,6.27,)| Show InChI InChI=1S/C60H66N12O12/c1-35-55(39(5)83-67-35)43-27-47-41(29-51(43)77-7)57-49(31-65-47)69(59(75)71(57)37(3)45-13-9-11-15-61-45)33-53(73)63-17-19-79-21-23-81-25-26-82-24-22-80-20-18-64-54(74)34-70-50-32-66-48-28-44(56-36(2)68-84-40(56)6)52(78-8)30-42(48)58(50)72(60(70)76)38(4)46-14-10-12-16-62-46/h9-16,27-32,37-38H,17-26,33-34H2,1-8H3,(H,63,73)(H,64,74)/t37-,38+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 60.2 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205450
(IBETx2-PEG3 (32))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:58.62,7.7,(-6.47,-.67,;-5.13,.1,;-3.8,.87,;-2.47,.1,;-1.13,.87,;.2,.1,;.68,-1.36,;-.33,-2.3,;-1.87,-1.91,;.11,-3.47,;1.65,-3.47,;2.42,-4.8,;1.65,-6.14,;.11,-6.14,;-.66,-4.8,;2.22,-1.36,;2.99,-2.7,;2.69,.1,;4.03,.87,;5.34,.14,;5.75,-1.4,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.44,.19,;20.78,-.58,;22.36,.11,;24.13,-1.1,;24.02,-3.19,;25.22,-.01,;26.55,-.78,;27.71,-.01,;27.71,1.53,;29.04,2.3,;30.38,1.53,;31.71,2.3,;33.05,1.53,;34.38,2.3,;35.71,1.53,;35.71,-.01,;36.8,2.62,;36.1,3.99,;34.58,3.75,;33.49,4.84,;33.05,-.01,;34.38,-.78,;35.71,-1.55,;31.71,-.78,;30.38,-.01,;29.04,-.78,;28.57,-2.25,;29.57,-3.18,;31.11,-2.8,;29.13,-4.35,;27.59,-4.35,;26.82,-5.69,;27.59,-7.02,;29.13,-7.02,;29.9,-5.69,;27.03,-2.25,;26.26,-3.58,;1.53,.87,;1.53,2.41,;.2,3.18,;-1.13,2.41,;-2.47,3.18,;-3.8,2.41,;-5.13,3.18,;-6.47,2.41,;-6.47,.87,;-7.56,3.5,;-6.86,4.87,;-5.34,4.63,;-4.25,5.72,)| Show InChI InChI=1S/C58H62N12O11/c1-33-53(37(5)80-65-33)41-25-45-39(27-49(41)75-7)55-47(29-63-45)67(57(73)69(55)35(3)43-13-9-11-15-59-43)31-51(71)61-17-19-77-21-23-79-24-22-78-20-18-62-52(72)32-68-48-30-64-46-26-42(54-34(2)66-81-38(54)6)50(76-8)28-40(46)56(48)70(58(68)74)36(4)44-14-10-12-16-60-44/h9-16,25-30,35-36H,17-24,31-32H2,1-8H3,(H,61,71)(H,62,72)/t35-,36+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 64.6 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205451
(IBETx2-PEG4 (33))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:61.65,7.7,(-5.92,-.12,;-4.58,.65,;-3.25,1.42,;-1.92,.65,;-.58,1.42,;.75,.65,;1.23,-.81,;.22,-1.75,;-1.32,-1.36,;.66,-2.92,;2.2,-2.92,;2.97,-4.25,;2.2,-5.59,;.66,-5.59,;-.11,-4.25,;2.77,-.81,;3.54,-2.15,;3.24,.65,;4.58,1.42,;5.67,.63,;5.67,-.66,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.11,-.58,;19.77,.19,;20.78,-.58,;22.33,.52,;23.97,-.57,;24.75,.2,;27.2,.22,;28.53,-.55,;28.42,-2.64,;29.62,.54,;30.95,-.23,;32.11,.54,;32.11,2.08,;33.44,2.85,;34.78,2.08,;36.11,2.85,;37.45,2.08,;38.78,2.85,;40.11,2.08,;40.11,.54,;41.2,3.17,;40.5,4.54,;38.98,4.3,;37.89,5.39,;37.45,.54,;38.78,-.23,;40.11,-1,;36.11,-.23,;34.78,.54,;33.44,-.23,;32.97,-1.7,;33.97,-2.63,;35.51,-2.25,;33.53,-3.8,;31.99,-3.8,;31.22,-5.14,;31.99,-6.47,;33.53,-6.47,;34.3,-5.14,;31.43,-1.7,;30.66,-3.03,;2.08,1.42,;2.08,2.96,;.75,3.73,;-.58,2.96,;-1.92,3.73,;-3.25,2.96,;-4.58,3.73,;-5.92,2.96,;-5.92,1.42,;-7.01,4.05,;-6.31,5.42,;-4.79,5.18,;-3.7,6.27,)| Show InChI InChI=1S/C60H66N12O12/c1-35-55(39(5)83-67-35)43-27-47-41(29-51(43)77-7)57-49(31-65-47)69(59(75)71(57)37(3)45-13-9-11-15-61-45)33-53(73)63-17-19-79-21-23-81-25-26-82-24-22-80-20-18-64-54(74)34-70-50-32-66-48-28-44(56-36(2)68-84-40(56)6)52(78-8)30-42(48)58(50)72(60(70)76)38(4)46-14-10-12-16-62-46/h9-16,27-32,37-38H,17-26,33-34H2,1-8H3,(H,63,73)(H,64,74)/t37-,38+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 73.7 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205449
(IBETx2-PEG1 (30))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:52.56,7.7,(-6.36,-.45,;-5.02,.32,;-3.69,1.09,;-2.36,.32,;-1.02,1.09,;.31,.32,;.79,-1.14,;-.22,-2.08,;-1.76,-1.69,;.22,-3.25,;1.76,-3.25,;2.53,-4.58,;1.76,-5.92,;.22,-5.92,;-.55,-4.58,;2.33,-1.14,;3.1,-2.48,;2.8,.32,;4.14,1.09,;5.53,.22,;5.53,-1.51,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.99,.99,;16.65,.22,;16.65,-1.32,;17.74,1.31,;19.07,.54,;20.23,1.31,;20.23,2.85,;21.56,3.62,;22.9,2.85,;24.23,3.62,;25.57,2.85,;26.9,3.62,;28.23,2.85,;28.23,1.31,;29.32,3.94,;28.62,5.31,;27.1,5.07,;26.01,6.16,;25.57,1.31,;26.9,.54,;28.23,-.23,;24.23,.54,;22.9,1.31,;21.56,.54,;21.09,-.93,;22.09,-1.86,;23.63,-1.48,;21.65,-3.03,;20.11,-3.03,;19.34,-4.37,;20.11,-5.7,;21.65,-5.7,;22.42,-4.37,;19.55,-.93,;18.78,-2.26,;1.64,1.09,;1.64,2.63,;.31,3.4,;-1.02,2.63,;-2.36,3.4,;-3.69,2.63,;-5.02,3.4,;-6.36,2.63,;-6.36,1.09,;-7.45,3.72,;-6.75,5.09,;-5.23,4.85,;-4.14,5.94,)| Show InChI InChI=1S/C54H54N12O9/c1-29-49(33(5)74-61-29)37-21-41-35(23-45(37)71-7)51-43(25-59-41)63(53(69)65(51)31(3)39-13-9-11-15-55-39)27-47(67)57-17-19-73-20-18-58-48(68)28-64-44-26-60-42-22-38(50-30(2)62-75-34(50)6)46(72-8)24-36(42)52(44)66(54(64)70)32(4)40-14-10-12-16-56-40/h9-16,21-26,31-32H,17-20,27-28H2,1-8H3,(H,57,67)(H,58,68)/t31-,32+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 108 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205445
(IBETx2-PEG2 (31))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:55.59,7.7,(-6.36,-.34,;-5.02,.43,;-3.69,1.2,;-2.36,.43,;-1.02,1.2,;.31,.43,;.79,-1.03,;-.22,-1.97,;-1.76,-1.58,;.22,-3.14,;1.76,-3.14,;2.53,-4.47,;1.76,-5.81,;.22,-5.81,;-.55,-4.47,;2.33,-1.03,;3.1,-2.37,;2.8,.43,;4.14,1.2,;5.75,.47,;5.92,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.4,-.66,;20.28,-.22,;20.72,-2.31,;21.37,.87,;22.7,.1,;23.86,.87,;23.86,2.41,;25.19,3.18,;26.53,2.41,;27.86,3.18,;29.2,2.41,;30.53,3.18,;31.86,2.41,;31.86,.87,;32.95,3.5,;32.25,4.87,;30.73,4.63,;29.64,5.72,;29.2,.87,;30.53,.1,;31.86,-.67,;27.86,.1,;26.53,.87,;25.19,.1,;24.72,-1.37,;25.72,-2.3,;27.26,-1.92,;25.28,-3.47,;23.74,-3.47,;22.97,-4.81,;23.74,-6.14,;25.28,-6.14,;26.05,-4.81,;23.18,-1.37,;22.41,-2.7,;1.64,1.2,;1.64,2.74,;.31,3.51,;-1.02,2.74,;-2.36,3.51,;-3.69,2.74,;-5.02,3.51,;-6.36,2.74,;-6.36,1.2,;-7.45,3.83,;-6.75,5.2,;-5.23,4.96,;-4.14,6.05,)| Show InChI InChI=1S/C56H58N12O10/c1-31-51(35(5)77-63-31)39-23-43-37(25-47(39)73-7)53-45(27-61-43)65(55(71)67(53)33(3)41-13-9-11-15-57-41)29-49(69)59-17-19-75-21-22-76-20-18-60-50(70)30-66-46-28-62-44-24-40(52-32(2)64-78-36(52)6)48(74-8)26-38(44)54(46)68(56(66)72)34(4)42-14-10-12-16-58-42/h9-16,23-28,33-34H,17-22,29-30H2,1-8H3,(H,59,69)(H,60,70)/t33-,34+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 117 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205445
(IBETx2-PEG2 (31))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:55.59,7.7,(-6.36,-.34,;-5.02,.43,;-3.69,1.2,;-2.36,.43,;-1.02,1.2,;.31,.43,;.79,-1.03,;-.22,-1.97,;-1.76,-1.58,;.22,-3.14,;1.76,-3.14,;2.53,-4.47,;1.76,-5.81,;.22,-5.81,;-.55,-4.47,;2.33,-1.03,;3.1,-2.37,;2.8,.43,;4.14,1.2,;5.75,.47,;5.92,-1.07,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.6,.83,;15.69,-.26,;17.02,.51,;18.4,-.66,;20.28,-.22,;20.72,-2.31,;21.37,.87,;22.7,.1,;23.86,.87,;23.86,2.41,;25.19,3.18,;26.53,2.41,;27.86,3.18,;29.2,2.41,;30.53,3.18,;31.86,2.41,;31.86,.87,;32.95,3.5,;32.25,4.87,;30.73,4.63,;29.64,5.72,;29.2,.87,;30.53,.1,;31.86,-.67,;27.86,.1,;26.53,.87,;25.19,.1,;24.72,-1.37,;25.72,-2.3,;27.26,-1.92,;25.28,-3.47,;23.74,-3.47,;22.97,-4.81,;23.74,-6.14,;25.28,-6.14,;26.05,-4.81,;23.18,-1.37,;22.41,-2.7,;1.64,1.2,;1.64,2.74,;.31,3.51,;-1.02,2.74,;-2.36,3.51,;-3.69,2.74,;-5.02,3.51,;-6.36,2.74,;-6.36,1.2,;-7.45,3.83,;-6.75,5.2,;-5.23,4.96,;-4.14,6.05,)| Show InChI InChI=1S/C56H58N12O10/c1-31-51(35(5)77-63-31)39-23-43-37(25-47(39)73-7)53-45(27-61-43)65(55(71)67(53)33(3)41-13-9-11-15-57-41)29-49(69)59-17-19-75-21-22-76-20-18-60-50(70)30-66-46-28-62-44-24-40(52-32(2)64-78-36(52)6)48(74-8)26-38(44)54(46)68(56(66)72)34(4)42-14-10-12-16-58-42/h9-16,23-28,33-34H,17-22,29-30H2,1-8H3,(H,59,69)(H,60,70)/t33-,34+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 123 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205436
(6S+IBET-PEG0 (17))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:28.28,7.7,c:30,(24.05,-.34,;22.72,.43,;21.39,1.2,;20.05,.43,;18.72,1.2,;17.38,.43,;16.91,-1.04,;17.91,-1.97,;19.45,-1.59,;17.47,-3.14,;15.93,-3.14,;15.16,-4.48,;15.93,-5.81,;17.47,-5.81,;18.24,-4.48,;15.37,-1.04,;14.6,-2.37,;14.89,.43,;13.56,1.2,;12.47,.11,;12.47,-1.43,;11.14,.88,;9.91,-.11,;8.37,-.16,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;16.05,1.2,;16.05,2.74,;17.38,3.51,;18.72,2.74,;20.05,3.51,;21.39,2.74,;22.72,3.51,;24.05,2.74,;24.05,1.2,;25.14,3.83,;24.44,5.2,;22.92,4.96,;21.83,6.05,)| Show InChI InChI=1S/C46H44ClN11O5S/c1-23-27(5)64-45-40(23)42(29-11-13-30(47)14-12-29)52-35(44-54-53-28(6)58(44)45)20-38(59)49-16-17-50-39(60)22-56-36-21-51-34-18-32(41-24(2)55-63-26(41)4)37(62-7)19-31(34)43(36)57(46(56)61)25(3)33-10-8-9-15-48-33/h8-15,18-19,21,25,35H,16-17,20,22H2,1-7H3,(H,49,59)(H,50,60)/t25-,35+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 148 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205455
((6S+6S)-PEG1 (4))Show SMILES Cc1sc-2c(c1C)C(=N[C@H](CC(=O)NCCOCCNC(=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:8,25| Show InChI InChI=1S/C42H42Cl2N10O3S2/c1-21-23(3)58-41-35(21)37(27-7-11-29(43)12-8-27)47-31(39-51-49-25(5)53(39)41)19-33(55)45-15-17-57-18-16-46-34(56)20-32-40-52-50-26(6)54(40)42-36(22(2)24(4)59-42)38(48-32)28-9-13-30(44)14-10-28/h7-14,31-32H,15-20H2,1-6H3,(H,45,55)(H,46,56)/t31-,32+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 158 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205448
(IBETx2-PEG0 (29))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:49.53,7.7,(-6.56,-.26,;-5.23,.51,;-3.9,1.28,;-2.56,.51,;-1.23,1.28,;.11,.51,;.58,-.96,;-.42,-1.89,;-1.96,-1.51,;.02,-3.06,;1.56,-3.06,;2.33,-4.39,;1.56,-5.73,;.02,-5.73,;-.75,-4.39,;2.12,-.96,;2.89,-2.29,;2.6,.51,;3.93,1.28,;5.17,.39,;5.09,-1.07,;6.84,1.15,;8.37,-.16,;9.91,-.11,;11.14,.88,;12.47,.11,;12.47,-1.43,;13.56,1.2,;14.89,.43,;16.05,1.2,;16.05,2.74,;17.38,3.51,;18.72,2.74,;20.05,3.51,;21.39,2.74,;22.72,3.51,;24.05,2.74,;24.05,1.2,;25.14,3.83,;24.44,5.2,;22.92,4.96,;21.83,6.05,;21.39,1.2,;22.72,.43,;24.05,-.34,;20.05,.43,;18.72,1.2,;17.38,.43,;16.91,-1.04,;17.91,-1.97,;19.45,-1.59,;17.47,-3.14,;15.93,-3.14,;15.16,-4.48,;15.93,-5.81,;17.47,-5.81,;18.24,-4.48,;15.37,-1.04,;14.6,-2.37,;1.44,1.28,;1.44,2.82,;.11,3.59,;-1.23,2.82,;-2.56,3.59,;-3.9,2.82,;-5.23,3.59,;-6.56,2.82,;-6.56,1.28,;-7.65,3.91,;-6.95,5.28,;-5.43,5.04,;-4.34,6.13,)| Show InChI InChI=1S/C52H50N12O8/c1-27-47(31(5)71-59-27)35-19-39-33(21-43(35)69-7)49-41(23-57-39)61(51(67)63(49)29(3)37-13-9-11-15-53-37)25-45(65)55-17-18-56-46(66)26-62-42-24-58-40-20-36(48-28(2)60-72-32(48)6)44(70-8)22-34(40)50(42)64(52(62)68)30(4)38-14-10-12-16-54-38/h9-16,19-24,29-30H,17-18,25-26H2,1-8H3,(H,55,65)(H,56,66)/t29-,30+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 203 | 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 | |
Bromodomain testis-specific protein [21-137]
(Homo sapiens (Human)) | BDBM205449
(IBETx2-PEG1 (30))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCOCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:52.56,7.7,(-6.36,-.45,;-5.02,.32,;-3.69,1.09,;-2.36,.32,;-1.02,1.09,;.31,.32,;.79,-1.14,;-.22,-2.08,;-1.76,-1.69,;.22,-3.25,;1.76,-3.25,;2.53,-4.58,;1.76,-5.92,;.22,-5.92,;-.55,-4.58,;2.33,-1.14,;3.1,-2.48,;2.8,.32,;4.14,1.09,;5.53,.22,;5.53,-1.51,;6.84,1.15,;7.93,.06,;9.26,.83,;10.6,.06,;11.93,.83,;13.26,.06,;14.99,.99,;16.65,.22,;16.65,-1.32,;17.74,1.31,;19.07,.54,;20.23,1.31,;20.23,2.85,;21.56,3.62,;22.9,2.85,;24.23,3.62,;25.57,2.85,;26.9,3.62,;28.23,2.85,;28.23,1.31,;29.32,3.94,;28.62,5.31,;27.1,5.07,;26.01,6.16,;25.57,1.31,;26.9,.54,;28.23,-.23,;24.23,.54,;22.9,1.31,;21.56,.54,;21.09,-.93,;22.09,-1.86,;23.63,-1.48,;21.65,-3.03,;20.11,-3.03,;19.34,-4.37,;20.11,-5.7,;21.65,-5.7,;22.42,-4.37,;19.55,-.93,;18.78,-2.26,;1.64,1.09,;1.64,2.63,;.31,3.4,;-1.02,2.63,;-2.36,3.4,;-3.69,2.63,;-5.02,3.4,;-6.36,2.63,;-6.36,1.09,;-7.45,3.72,;-6.75,5.09,;-5.23,4.85,;-4.14,5.94,)| Show InChI InChI=1S/C54H54N12O9/c1-29-49(33(5)74-61-29)37-21-41-35(23-45(37)71-7)51-43(25-59-41)63(53(69)65(51)31(3)39-13-9-11-15-55-39)27-47(67)57-17-19-73-20-18-58-48(68)28-64-44-26-60-42-22-38(50-30(2)62-75-34(50)6)46(72-8)24-36(42)52(44)66(54(64)70)32(4)40-14-10-12-16-56-40/h9-16,21-26,31-32H,17-20,27-28H2,1-8H3,(H,57,67)(H,58,68)/t31-,32+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 203 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205448
(IBETx2-PEG0 (29))Show SMILES COc1cc2c3n([C@@H](C)c4ccccn4)c(=O)n(CC(=O)NCCNC(=O)Cn4c5cnc6cc(-c7c(C)noc7C)c(OC)cc6c5n([C@H](C)c5ccccn5)c4=O)c3cnc2cc1-c1c(C)noc1C |r,wD:49.53,7.7,(-6.56,-.26,;-5.23,.51,;-3.9,1.28,;-2.56,.51,;-1.23,1.28,;.11,.51,;.58,-.96,;-.42,-1.89,;-1.96,-1.51,;.02,-3.06,;1.56,-3.06,;2.33,-4.39,;1.56,-5.73,;.02,-5.73,;-.75,-4.39,;2.12,-.96,;2.89,-2.29,;2.6,.51,;3.93,1.28,;5.17,.39,;5.09,-1.07,;6.84,1.15,;8.37,-.16,;9.91,-.11,;11.14,.88,;12.47,.11,;12.47,-1.43,;13.56,1.2,;14.89,.43,;16.05,1.2,;16.05,2.74,;17.38,3.51,;18.72,2.74,;20.05,3.51,;21.39,2.74,;22.72,3.51,;24.05,2.74,;24.05,1.2,;25.14,3.83,;24.44,5.2,;22.92,4.96,;21.83,6.05,;21.39,1.2,;22.72,.43,;24.05,-.34,;20.05,.43,;18.72,1.2,;17.38,.43,;16.91,-1.04,;17.91,-1.97,;19.45,-1.59,;17.47,-3.14,;15.93,-3.14,;15.16,-4.48,;15.93,-5.81,;17.47,-5.81,;18.24,-4.48,;15.37,-1.04,;14.6,-2.37,;1.44,1.28,;1.44,2.82,;.11,3.59,;-1.23,2.82,;-2.56,3.59,;-3.9,2.82,;-5.23,3.59,;-6.56,2.82,;-6.56,1.28,;-7.65,3.91,;-6.95,5.28,;-5.43,5.04,;-4.34,6.13,)| Show InChI InChI=1S/C52H50N12O8/c1-27-47(31(5)71-59-27)35-19-39-33(21-43(35)69-7)49-41(23-57-39)61(51(67)63(49)29(3)37-13-9-11-15-53-37)25-45(65)55-17-18-56-46(66)26-62-42-24-58-40-20-36(48-28(2)60-72-32(48)6)44(70-8)22-34(40)50(42)64(52(62)68)30(4)38-14-10-12-16-54-38/h9-16,19-24,29-30H,17-18,25-26H2,1-8H3,(H,55,65)(H,56,66)/t29-,30+ | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 209 | 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 | |
Bromodomain-containing protein 4 [44-168]
(Homo sapiens (Human)) | BDBM205436
(6S+IBET-PEG0 (17))Show SMILES COc1cc2c3n([C@H](C)c4ccccn4)c(=O)n(CC(=O)NCCNC(=O)C[C@@H]4N=C(c5c(C)c(C)sc5-n5c(C)nnc45)c4ccc(Cl)cc4)c3cnc2cc1-c1c(C)noc1C |r,wD:28.28,7.7,c:30,(24.05,-.34,;22.72,.43,;21.39,1.2,;20.05,.43,;18.72,1.2,;17.38,.43,;16.91,-1.04,;17.91,-1.97,;19.45,-1.59,;17.47,-3.14,;15.93,-3.14,;15.16,-4.48,;15.93,-5.81,;17.47,-5.81,;18.24,-4.48,;15.37,-1.04,;14.6,-2.37,;14.89,.43,;13.56,1.2,;12.47,.11,;12.47,-1.43,;11.14,.88,;9.91,-.11,;8.37,-.16,;6.84,1.15,;5.75,.06,;5.75,-1.48,;4.66,1.15,;3.33,.38,;2.37,-.83,;.83,-.83,;-.13,.38,;-1.67,.38,;-2.76,-.71,;-2.15,1.84,;-3.48,2.61,;-.9,2.74,;.21,1.88,;1.6,2.54,;1.86,4.1,;.77,5.19,;3.38,4.34,;4.08,2.97,;2.99,1.88,;.06,-2.16,;-1.48,-2.16,;-2.25,-3.5,;-1.48,-4.83,;-2.25,-6.16,;.06,-4.83,;.83,-3.5,;16.05,1.2,;16.05,2.74,;17.38,3.51,;18.72,2.74,;20.05,3.51,;21.39,2.74,;22.72,3.51,;24.05,2.74,;24.05,1.2,;25.14,3.83,;24.44,5.2,;22.92,4.96,;21.83,6.05,)| Show InChI InChI=1S/C46H44ClN11O5S/c1-23-27(5)64-45-40(23)42(29-11-13-30(47)14-12-29)52-35(44-54-53-28(6)58(44)45)20-38(59)49-16-17-50-39(60)22-56-36-21-51-34-18-32(41-24(2)55-63-26(41)4)37(62-7)19-31(34)43(36)57(46(56)61)25(3)33-10-8-9-15-48-33/h8-15,18-19,21,25,35H,16-17,20,22H2,1-7H3,(H,49,59)(H,50,60)/t25-,35+/m1/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 404 | 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 | |
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