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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 916   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/an/a 3.60E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent


Assay Description
A BROMOscan binding assay was utilized to test the in vitro binding activity of (S)-Compounds 1, 2, 3, 4, 5 and 7 to the first and second bromodomain...

US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Isoform C of Bromodomain-containing protein 4 (Short)


(Homo sapiens (Human))		BDBM50365262
PNG
((+)-JQ1 | (S)-JQ1 (1) | CHEMBL1957266 | JQ1 | US10...)
Show SMILES Cc1nnc2[C@H](CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |r,c:14|
Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3/t17-/m0/s1
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n/an/an/a 3.80E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM298346
PNG
(US10124009, Compound 1)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC1CCC(O)CC1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,wD:9.10,c:8,(-6.28,-3.66,;-5.38,-2.42,;-5.85,-.95,;-4.61,-.05,;-3.36,-.95,;-3.84,-2.42,;-2.93,-3.66,;-1.88,-.54,;-1.27,.87,;-2,2.23,;-1.23,3.56,;.31,3.56,;1.08,4.9,;1.08,2.23,;2.62,2.23,;3.39,.9,;4.93,.9,;5.7,2.23,;7.24,2.23,;4.93,3.56,;3.39,3.56,;-3.52,2.51,;-4.16,3.9,;-5.69,3.72,;-5.99,2.21,;-7.39,1.56,;-4.64,1.46,;-.79,-1.63,;-1.18,-3.12,;-.1,-4.21,;1.39,-3.81,;2.48,-4.9,;1.79,-2.32,;.7,-1.23,)|
Show InChI InChI=1S/C25H27ClN4O3S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)27-20(24-29-28-15(3)30(24)25)12-21(32)33-19-10-8-18(31)9-11-19/h4-7,18-20,31H,8-12H2,1-3H3/t18?,19?,20-/m0/s1
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Tensha Therapeutics, Inc.

US Patent


Assay Description
A BROMOscan binding assay was utilized to test the in vitro binding activity of (S)-Compounds 1, 2, 3, 4, 5 and 7 to the first and second bromodomain...

US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Isoform C of Bromodomain-containing protein 4 (Short)


(Homo sapiens (Human))		BDBM298346
PNG
(US10124009, Compound 1)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC1CCC(O)CC1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,wD:9.10,c:8,(-6.28,-3.66,;-5.38,-2.42,;-5.85,-.95,;-4.61,-.05,;-3.36,-.95,;-3.84,-2.42,;-2.93,-3.66,;-1.88,-.54,;-1.27,.87,;-2,2.23,;-1.23,3.56,;.31,3.56,;1.08,4.9,;1.08,2.23,;2.62,2.23,;3.39,.9,;4.93,.9,;5.7,2.23,;7.24,2.23,;4.93,3.56,;3.39,3.56,;-3.52,2.51,;-4.16,3.9,;-5.69,3.72,;-5.99,2.21,;-7.39,1.56,;-4.64,1.46,;-.79,-1.63,;-1.18,-3.12,;-.1,-4.21,;1.39,-3.81,;2.48,-4.9,;1.79,-2.32,;.7,-1.23,)|
Show InChI InChI=1S/C25H27ClN4O3S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)27-20(24-29-28-15(3)30(24)25)12-21(32)33-19-10-8-18(31)9-11-19/h4-7,18-20,31H,8-12H2,1-3H3/t18?,19?,20-/m0/s1
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n/an/an/a 1.50E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM298347
PNG
(US10124009, Compound 2)
Show SMILES CC(O)COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:9|
Show InChI InChI=1S/C22H23ClN4O3S/c1-11(28)10-30-18(29)9-17-21-26-25-14(4)27(21)22-19(12(2)13(3)31-22)20(24-17)15-5-7-16(23)8-6-15/h5-8,11,17,28H,9-10H2,1-4H3/t11?,17-/m0/s1
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n/an/an/a 1.90E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent


Assay Description
A BROMOscan binding assay was utilized to test the in vitro binding activity of (S)-Compounds 1, 2, 3, 4, 5 and 7 to the first and second bromodomain...

US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Isoform C of Bromodomain-containing protein 4 (Short)


(Homo sapiens (Human))		BDBM298347
PNG
(US10124009, Compound 2)
Show SMILES CC(O)COC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1 |r,c:9|
Show InChI InChI=1S/C22H23ClN4O3S/c1-11(28)10-30-18(29)9-17-21-26-25-14(4)27(21)22-19(12(2)13(3)31-22)20(24-17)15-5-7-16(23)8-6-15/h5-8,11,17,28H,9-10H2,1-4H3/t11?,17-/m0/s1
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Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Isoform C of Bromodomain-containing protein 4 (Short)


(Homo sapiens (Human))		BDBM298351
PNG
(US10124009, Compound 7)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC\C(Br)=C(/Br)CO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C23H21Br2ClN4O3S/c1-11-12(2)34-23-20(11)21(14-4-6-15(26)7-5-14)27-18(22-29-28-13(3)30(22)23)8-19(32)33-10-17(25)16(24)9-31/h4-7,18,31H,8-10H2,1-3H3/b17-16+/t18-/m0/s1
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n/an/an/a 2.10E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Isoform C of Bromodomain-containing protein 4 (Short)


(Homo sapiens (Human))		BDBM298348
PNG
(US10124009, Compound 3)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C21H21ClN4O3S/c1-11-12(2)30-21-18(11)19(14-4-6-15(22)7-5-14)23-16(10-17(28)29-9-8-27)20-25-24-13(3)26(20)21/h4-7,16,27H,8-10H2,1-3H3/t16-/m0/s1
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n/an/an/a 1.20E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM298349
PNG
(US10124009, Compound 4)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C22H23ClN4O3S/c1-12-13(2)31-22-19(12)20(15-5-7-16(23)8-6-15)24-17(11-18(29)30-10-4-9-28)21-26-25-14(3)27(21)22/h5-8,17,28H,4,9-11H2,1-3H3/t17-/m0/s1
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Tensha Therapeutics, Inc.

US Patent


Assay Description
A BROMOscan binding assay was utilized to test the in vitro binding activity of (S)-Compounds 1, 2, 3, 4, 5 and 7 to the first and second bromodomain...

US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Isoform C of Bromodomain-containing protein 4 (Short)


(Homo sapiens (Human))		BDBM298349
PNG
(US10124009, Compound 4)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C22H23ClN4O3S/c1-12-13(2)31-22-19(12)20(15-5-7-16(23)8-6-15)24-17(11-18(29)30-10-4-9-28)21-26-25-14(3)27(21)22/h5-8,17,28H,4,9-11H2,1-3H3/t17-/m0/s1
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n/an/an/a 1.30E+3n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM298350
PNG
(US10124009, Compound 5)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C25H29ClN4O3S/c1-15-16(2)34-25-22(15)23(18-8-10-19(26)11-9-18)27-20(24-29-28-17(3)30(24)25)14-21(32)33-13-7-5-4-6-12-31/h8-11,20,31H,4-7,12-14H2,1-3H3/t20-/m0/s1
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n/an/an/a 430n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent


Assay Description
A BROMOscan binding assay was utilized to test the in vitro binding activity of (S)-Compounds 1, 2, 3, 4, 5 and 7 to the first and second bromodomain...

US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Isoform C of Bromodomain-containing protein 4 (Short)


(Homo sapiens (Human))		BDBM298350
PNG
(US10124009, Compound 5)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCCCCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C25H29ClN4O3S/c1-15-16(2)34-25-22(15)23(18-8-10-19(26)11-9-18)27-20(24-29-28-17(3)30(24)25)14-21(32)33-13-7-5-4-6-12-31/h8-11,20,31H,4-7,12-14H2,1-3H3/t20-/m0/s1
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n/an/an/a 400n/an/an/an/an/a



Tensha Therapeutics, Inc.

US Patent




US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM298351
PNG
(US10124009, Compound 7)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OC\C(Br)=C(/Br)CO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C23H21Br2ClN4O3S/c1-11-12(2)34-23-20(11)21(14-4-6-15(26)7-5-14)27-18(22-29-28-13(3)30(22)23)8-19(32)33-10-17(25)16(24)9-31/h4-7,18,31H,8-10H2,1-3H3/b17-16+/t18-/m0/s1
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Tensha Therapeutics, Inc.

US Patent


Assay Description
A BROMOscan binding assay was utilized to test the in vitro binding activity of (S)-Compounds 1, 2, 3, 4, 5 and 7 to the first and second bromodomain...

US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))		BDBM298348
PNG
(US10124009, Compound 3)
Show SMILES Cc1sc-2c(c1C)C(=N[C@@H](CC(=O)OCCO)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8|
Show InChI InChI=1S/C21H21ClN4O3S/c1-11-12(2)30-21-18(11)19(14-4-6-15(22)7-5-14)23-16(10-17(28)29-9-8-27)20-25-24-13(3)26(20)21/h4-7,16,27H,8-10H2,1-3H3/t16-/m0/s1
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Tensha Therapeutics, Inc.

US Patent


Assay Description
A BROMOscan binding assay was utilized to test the in vitro binding activity of (S)-Compounds 1, 2, 3, 4, 5 and 7 to the first and second bromodomain...

US Patent US10124009 (2018)


BindingDB Entry DOI: 10.7270/Q26975MC
More data for this
Ligand-Target Pair