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Compile Data Set for Download or QSAR

Found 38 hits Enz. Inhib. hit(s) with all data for entry = 50017570   
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
CREB-binding protein


(Homo sapiens (Human))
BDBM50602881
PNG
(CHEMBL5204688)
Show SMILES CC(O)c1cc(NC(=O)c2cc(C(C)=O)n3ccc(N)cc23)c(F)c(c1)-c1cnn(c1)C1CC1
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n/an/a 1.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602873
PNG
(CHEMBL5191045)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(N)ccn12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602874
PNG
(CHEMBL5179328)
Show SMILES CNc1ccn2c(cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1)C(C)=O
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n/an/a 2.10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602864
PNG
(CCS-1477 | CCS1477 | Ccs 1477 | Ccs1477 | INOBRODI...)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cc(ccc12)-c1c(C)noc1C)[C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1 |r,wU:24.27,5.8,wD:2.1,(-5.83,-7.85,;-6.97,-6.82,;-6.65,-5.31,;-5.19,-4.84,;-4.87,-3.33,;-6.01,-2.3,;-7.48,-2.77,;-7.8,-4.28,;-5.69,-.79,;-4.29,-.17,;-4.45,1.37,;-5.95,1.69,;-6.72,3.02,;-8.26,3.02,;-9.03,1.69,;-8.26,.35,;-6.72,.35,;-9.03,4.35,;-8.41,5.76,;-6.9,6.08,;-9.55,6.79,;-10.89,6.02,;-10.57,4.51,;-11.6,3.37,;-2.95,-.94,;-2.95,-2.48,;-1.62,-3.25,;-.29,-2.48,;-.29,-.94,;1.05,-.17,;-1.62,-.17,;-1.62,1.37,;-.29,2.14,;-.29,3.68,;-1.62,4.45,;-1.62,5.99,;-2.95,3.68,;-4.29,4.45,;-2.95,2.14,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50602878
PNG
(CHEMBL5179809)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(c3)C3CC3)c2F)c2cc(N)ccn12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602884
PNG
(CHEMBL5179520)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(cc(-c4cnn(c4)C4CC4)c3F)C(C)O)c2c1)C(C)=O
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n/an/a 4.20n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50602865
PNG
(CHEMBL5205974)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(cc(-c4cnn(C)c4)c3F)C(O)=O)c2c1)C(C)=O
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n/an/a 9.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602869
PNG
(CHEMBL5198394)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1)C(C)=O
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602868
PNG
(CHEMBL5195756)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(C=O)cc(-c4cnn(C)c4)c3F)c2c1)C(C)=O
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50178219
PNG
(CHEMBL3814752)
Show SMILES C[C@@H]1CC(=O)Nc2cccc(-c3ccc4n(C)nc(-c5cnn(C)c5)c4c3)c2N1 |r|
Show InChI InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50602871
PNG
(CHEMBL5191527)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(C)ccn12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602880
PNG
(CHEMBL5192803)
Show SMILES CN(C)C(=O)Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(-c4cnn(c4)C4CC4)c3F)c2c1)C(C)=O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50602872
PNG
(CHEMBL5195875)
Show SMILES CCc1ccn2c(cc(C(=O)Nc3cc(CO)cc(-c4cnn(C)c4)c3F)c2c1)C(C)=O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602879
PNG
(CHEMBL5198835)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(c3)C3CC3)c2F)c2cc(O)ccn12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602883
PNG
(CHEMBL5208356)
Show SMILES CC(O)c1cc(NC(=O)c2cc(C(C)=O)n3ccc(OC(=O)N(C)C)cc23)c(F)c(c1)-c1cnn(c1)C1CC1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602870
PNG
(CHEMBL5192405)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602876
PNG
(CHEMBL5200678)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(OC(=O)C(C)(C)C)ccn12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602867
PNG
(CHEMBL5207470)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(Cl)cc(-c4cnn(C)c4)c3F)c2c1)C(C)=O
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602875
PNG
(CHEMBL5204233)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(CN)ccn12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602866
PNG
(CHEMBL5179738)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(F)cc(-c4cnn(C)c4)c3F)c2c1)C(C)=O
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602877
PNG
(CHEMBL5181127)
Show SMILES CCC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602882
PNG
(CHEMBL5192554)
Show SMILES CC(O)c1cc(NC(=O)c2cc(C(C)=O)n3ccc(O)cc23)c(F)c(c1)-c1cnn(c1)C1CC1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50311385
PNG
(CHEMBL4171749)
Show SMILES COc1ccc2n(cc(C(=O)Nc3cc(cc(-c4cnn(C)c4)c3F)C(O)=O)c2c1)C(C)=O
Show InChI InChI=1S/C23H19FN4O5/c1-12(29)28-11-18(17-8-15(33-3)4-5-20(17)28)22(30)26-19-7-13(23(31)32)6-16(21(19)24)14-9-25-27(2)10-14/h4-11H,1-3H3,(H,26,30)(H,31,32)
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50602864
PNG
(CCS-1477 | CCS1477 | Ccs 1477 | Ccs1477 | INOBRODI...)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cc(ccc12)-c1c(C)noc1C)[C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1 |r,wU:24.27,5.8,wD:2.1,(-5.83,-7.85,;-6.97,-6.82,;-6.65,-5.31,;-5.19,-4.84,;-4.87,-3.33,;-6.01,-2.3,;-7.48,-2.77,;-7.8,-4.28,;-5.69,-.79,;-4.29,-.17,;-4.45,1.37,;-5.95,1.69,;-6.72,3.02,;-8.26,3.02,;-9.03,1.69,;-8.26,.35,;-6.72,.35,;-9.03,4.35,;-8.41,5.76,;-6.9,6.08,;-9.55,6.79,;-10.89,6.02,;-10.57,4.51,;-11.6,3.37,;-2.95,-.94,;-2.95,-2.48,;-1.62,-3.25,;-.29,-2.48,;-.29,-.94,;1.05,-.17,;-1.62,-.17,;-1.62,1.37,;-.29,2.14,;-.29,3.68,;-1.62,4.45,;-1.62,5.99,;-2.95,3.68,;-4.29,4.45,;-2.95,2.14,)|
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n/an/an/a 1.51E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50602884
PNG
(CHEMBL5179520)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(cc(-c4cnn(c4)C4CC4)c3F)C(C)O)c2c1)C(C)=O
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n/an/an/a 1.50E+3n/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50602864
PNG
(CCS-1477 | CCS1477 | Ccs 1477 | Ccs1477 | INOBRODI...)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cc(ccc12)-c1c(C)noc1C)[C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1 |r,wU:24.27,5.8,wD:2.1,(-5.83,-7.85,;-6.97,-6.82,;-6.65,-5.31,;-5.19,-4.84,;-4.87,-3.33,;-6.01,-2.3,;-7.48,-2.77,;-7.8,-4.28,;-5.69,-.79,;-4.29,-.17,;-4.45,1.37,;-5.95,1.69,;-6.72,3.02,;-8.26,3.02,;-9.03,1.69,;-8.26,.35,;-6.72,.35,;-9.03,4.35,;-8.41,5.76,;-6.9,6.08,;-9.55,6.79,;-10.89,6.02,;-10.57,4.51,;-11.6,3.37,;-2.95,-.94,;-2.95,-2.48,;-1.62,-3.25,;-.29,-2.48,;-.29,-.94,;1.05,-.17,;-1.62,-.17,;-1.62,1.37,;-.29,2.14,;-.29,3.68,;-1.62,4.45,;-1.62,5.99,;-2.95,3.68,;-4.29,4.45,;-2.95,2.14,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50602864
PNG
(CCS-1477 | CCS1477 | Ccs 1477 | Ccs1477 | INOBRODI...)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cc(ccc12)-c1c(C)noc1C)[C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1 |r,wU:24.27,5.8,wD:2.1,(-5.83,-7.85,;-6.97,-6.82,;-6.65,-5.31,;-5.19,-4.84,;-4.87,-3.33,;-6.01,-2.3,;-7.48,-2.77,;-7.8,-4.28,;-5.69,-.79,;-4.29,-.17,;-4.45,1.37,;-5.95,1.69,;-6.72,3.02,;-8.26,3.02,;-9.03,1.69,;-8.26,.35,;-6.72,.35,;-9.03,4.35,;-8.41,5.76,;-6.9,6.08,;-9.55,6.79,;-10.89,6.02,;-10.57,4.51,;-11.6,3.37,;-2.95,-.94,;-2.95,-2.48,;-1.62,-3.25,;-.29,-2.48,;-.29,-.94,;1.05,-.17,;-1.62,-.17,;-1.62,1.37,;-.29,2.14,;-.29,3.68,;-1.62,4.45,;-1.62,5.99,;-2.95,3.68,;-4.29,4.45,;-2.95,2.14,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50602884
PNG
(CHEMBL5179520)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(cc(-c4cnn(c4)C4CC4)c3F)C(C)O)c2c1)C(C)=O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50602864
PNG
(CCS-1477 | CCS1477 | Ccs 1477 | Ccs1477 | INOBRODI...)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cc(ccc12)-c1c(C)noc1C)[C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1 |r,wU:24.27,5.8,wD:2.1,(-5.83,-7.85,;-6.97,-6.82,;-6.65,-5.31,;-5.19,-4.84,;-4.87,-3.33,;-6.01,-2.3,;-7.48,-2.77,;-7.8,-4.28,;-5.69,-.79,;-4.29,-.17,;-4.45,1.37,;-5.95,1.69,;-6.72,3.02,;-8.26,3.02,;-9.03,1.69,;-8.26,.35,;-6.72,.35,;-9.03,4.35,;-8.41,5.76,;-6.9,6.08,;-9.55,6.79,;-10.89,6.02,;-10.57,4.51,;-11.6,3.37,;-2.95,-.94,;-2.95,-2.48,;-1.62,-3.25,;-.29,-2.48,;-.29,-.94,;1.05,-.17,;-1.62,-.17,;-1.62,1.37,;-.29,2.14,;-.29,3.68,;-1.62,4.45,;-1.62,5.99,;-2.95,3.68,;-4.29,4.45,;-2.95,2.14,)|
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
Bromodomain-containing protein 9


(Homo sapiens (Human))
BDBM50602864
PNG
(CCS-1477 | CCS1477 | Ccs 1477 | Ccs1477 | INOBRODI...)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cc(ccc12)-c1c(C)noc1C)[C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1 |r,wU:24.27,5.8,wD:2.1,(-5.83,-7.85,;-6.97,-6.82,;-6.65,-5.31,;-5.19,-4.84,;-4.87,-3.33,;-6.01,-2.3,;-7.48,-2.77,;-7.8,-4.28,;-5.69,-.79,;-4.29,-.17,;-4.45,1.37,;-5.95,1.69,;-6.72,3.02,;-8.26,3.02,;-9.03,1.69,;-8.26,.35,;-6.72,.35,;-9.03,4.35,;-8.41,5.76,;-6.9,6.08,;-9.55,6.79,;-10.89,6.02,;-10.57,4.51,;-11.6,3.37,;-2.95,-.94,;-2.95,-2.48,;-1.62,-3.25,;-.29,-2.48,;-.29,-.94,;1.05,-.17,;-1.62,-.17,;-1.62,1.37,;-.29,2.14,;-.29,3.68,;-1.62,4.45,;-1.62,5.99,;-2.95,3.68,;-4.29,4.45,;-2.95,2.14,)|
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n/an/an/a 2.61E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602884
PNG
(CHEMBL5179520)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(cc(-c4cnn(c4)C4CC4)c3F)C(C)O)c2c1)C(C)=O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50602873
PNG
(CHEMBL5191045)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(N)ccn12
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602870
PNG
(CHEMBL5192405)
Show SMILES CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602865
PNG
(CHEMBL5205974)
Show SMILES COc1ccn2c(cc(C(=O)Nc3cc(cc(-c4cnn(C)c4)c3F)C(O)=O)c2c1)C(C)=O
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50311385
PNG
(CHEMBL4171749)
Show SMILES COc1ccc2n(cc(C(=O)Nc3cc(cc(-c4cnn(C)c4)c3F)C(O)=O)c2c1)C(C)=O
Show InChI InChI=1S/C23H19FN4O5/c1-12(29)28-11-18(17-8-15(33-3)4-5-20(17)28)22(30)26-19-7-13(23(31)32)6-16(21(19)24)14-9-25-27(2)10-14/h4-11H,1-3H3,(H,26,30)(H,31,32)
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n/an/an/a 165n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CREB-binding protein


(Homo sapiens (Human))
BDBM50178219
PNG
(CHEMBL3814752)
Show SMILES C[C@@H]1CC(=O)Nc2cccc(-c3ccc4n(C)nc(-c5cnn(C)c5)c4c3)c2N1 |r|
Show InChI InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1
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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50602864
PNG
(CCS-1477 | CCS1477 | Ccs 1477 | Ccs1477 | INOBRODI...)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cc(ccc12)-c1c(C)noc1C)[C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1 |r,wU:24.27,5.8,wD:2.1,(-5.83,-7.85,;-6.97,-6.82,;-6.65,-5.31,;-5.19,-4.84,;-4.87,-3.33,;-6.01,-2.3,;-7.48,-2.77,;-7.8,-4.28,;-5.69,-.79,;-4.29,-.17,;-4.45,1.37,;-5.95,1.69,;-6.72,3.02,;-8.26,3.02,;-9.03,1.69,;-8.26,.35,;-6.72,.35,;-9.03,4.35,;-8.41,5.76,;-6.9,6.08,;-9.55,6.79,;-10.89,6.02,;-10.57,4.51,;-11.6,3.37,;-2.95,-.94,;-2.95,-2.48,;-1.62,-3.25,;-.29,-2.48,;-.29,-.94,;1.05,-.17,;-1.62,-.17,;-1.62,1.37,;-.29,2.14,;-.29,3.68,;-1.62,4.45,;-1.62,5.99,;-2.95,3.68,;-4.29,4.45,;-2.95,2.14,)|
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n/an/an/a 1.12E+3n/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
CREB-binding protein


(Homo sapiens (Human))
BDBM50602864
PNG
(CCS-1477 | CCS1477 | Ccs 1477 | Ccs1477 | INOBRODI...)
Show SMILES CO[C@H]1CC[C@@H](CC1)n1c(nc2cc(ccc12)-c1c(C)noc1C)[C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1 |r,wU:24.27,5.8,wD:2.1,(-5.83,-7.85,;-6.97,-6.82,;-6.65,-5.31,;-5.19,-4.84,;-4.87,-3.33,;-6.01,-2.3,;-7.48,-2.77,;-7.8,-4.28,;-5.69,-.79,;-4.29,-.17,;-4.45,1.37,;-5.95,1.69,;-6.72,3.02,;-8.26,3.02,;-9.03,1.69,;-8.26,.35,;-6.72,.35,;-9.03,4.35,;-8.41,5.76,;-6.9,6.08,;-9.55,6.79,;-10.89,6.02,;-10.57,4.51,;-11.6,3.37,;-2.95,-.94,;-2.95,-2.48,;-1.62,-3.25,;-.29,-2.48,;-.29,-.94,;1.05,-.17,;-1.62,-.17,;-1.62,1.37,;-.29,2.14,;-.29,3.68,;-1.62,4.45,;-1.62,5.99,;-2.95,3.68,;-4.29,4.45,;-2.95,2.14,)|
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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c01864
BindingDB Entry DOI: 10.7270/Q2VT1X5F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)