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Compile Data Set for Download or QSAR

Found 27 hits Enz. Inhib. hit(s) with Target = 'Bromodomain testis 1 (BRDT(1))' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205431
PNG
((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
Show InChI InChI=1/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-/s2
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0.290n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205453
PNG
(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
Show InChI InChI=1/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?/s2
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0.560n/an/an/an/an/an/an/an/a



Dana-Farber Cancer Institute



Assay Description
Refer to DiscoverX


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205431
PNG
((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
Show InChI InChI=1/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-/s2
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n/an/a 0.574n/an/an/an/an/an/a



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...


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More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205433
PNG
((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
Show InChI InChI=1/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-/s2
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n/an/a 0.878n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205434
PNG
((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
Show InChI InChI=1/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-/s2
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n/an/a 1.09n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205435
PNG
((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
Show InChI InChI=1/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-/s2
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n/an/a 1.59n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205432
PNG
((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
Show InChI InChI=1/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-/s2
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n/an/a 1.84n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205430
PNG
((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
Show InChI InChI=1/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-/s2
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n/an/a 2.36n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205439
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a 5.78n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205441
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a 6.10n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205440
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a 6.20n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205438
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a 10n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205437
PNG
(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
Show InChI InChI=1/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+/s2
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n/an/a 12.1n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205442
PNG
(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
Show InChI InChI=1/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?/s2
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n/an/a 13.2n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205452
PNG
(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
Show InChI InChI=1/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+
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n/an/a 13.6n/an/an/an/an/an/a



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...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205447
PNG
(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
Show InChI InChI=1/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?/s2
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n/an/a 21.7n/an/an/an/an/an/a



Dana-Farber Cancer Institute



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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


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More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205454
PNG
(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
Show InChI InChI=1/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?/s2
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n/an/a 23.2n/an/an/an/an/an/a



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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


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More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205446
PNG
(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
Show InChI InChI=1/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?/s2
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n/an/a 31.7n/an/an/an/an/an/a



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More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205444
PNG
(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
Show InChI InChI=1/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?/s2
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n/an/a 40.3n/an/an/an/an/an/a



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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


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More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205451
PNG
(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
Show InChI InChI=1/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+
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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


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More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205450
PNG
(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
Show InChI InChI=1/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+
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More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205445
PNG
(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
Show InChI InChI=1/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+
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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205436
PNG
(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
Show InChI InChI=1/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+/s2
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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205448
PNG
(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
Show InChI InChI=1/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+
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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205449
PNG
(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
Show InChI InChI=1/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+
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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205443
PNG
(2S+IBET-PEG0 (23))
Show SMILES COC(=O)CC1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCNC(=O)Cn1c2cnc3cc(-c4c(C)noc4C)c(OC)cc3c2n([C@H](C)c2ccccn2)c1=O)c1ccc(Cl)cc1
Show InChI InChI=1/C47H44ClN11O7S/c1-23-39-41(28-11-13-29(48)14-12-28)53-34(20-38(61)65-7)44-55-54-27(5)59(44)46(39)67-43(23)45(62)51-17-16-50-37(60)22-57-35-21-52-33-18-31(40-24(2)56-66-26(40)4)36(64-6)19-30(33)42(35)58(47(57)63)25(3)32-10-8-9-15-49-32/h8-15,18-19,21,25,34H,16-17,20,22H2,1-7H3,(H,50,60)(H,51,62)/t25-,34?/s2
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Assays were performed with minor modifications from the manufacturer's protocol (PerkinElmer, USA). All reagents were diluted in 50 mM HEPES, 150...


Citation and Details
More data for this
Ligand-Target Pair
Bromodomain testis 1 (BRDT(1))


(Homo sapiens (Human))
BDBM205429
PNG
( (R)-JQ1 (3) | US9320741, (R)-JQ1)
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=1/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-/s2
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Refer to DiscoverX


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More data for this
Ligand-Target Pair