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Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with all data for entry = 50016775   
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
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597108
PNG
(CHEMBL5184251 | US20230287003, Example 1v)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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Article
PubMed
n/an/a 3.90n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597108
PNG
(CHEMBL5184251 | US20230287003, Example 1v)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@@H](C3CC3)C(F)(F)COc2c1=O |r|
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n/an/a 12n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM522280
PNG
(US11161839, Example 10a)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c(NC(C)(C)c2ncc(cn2)C2CC2)cc1=O
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n/an/a 26n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597098
PNG
(CHEMBL5173162 | US20230287003, Example 6b)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@H](CCOc2c1=O)C1CC1 |r|
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n/an/a 39n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597100
PNG
(CHEMBL5203649)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2NC(CCOc2c1=O)C1CC1
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n/an/a 78n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597103
PNG
(CHEMBL5199127 | US20230287003, Example 6a)
Show SMILES C[C@H]1COC(=O)c2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
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n/an/a 94n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597102
PNG
(CHEMBL5178675 | US20230287003, Example 1a)
Show SMILES C[C@H]1CCOc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
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n/an/a 130n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597098
PNG
(CHEMBL5173162 | US20230287003, Example 6b)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@H](CCOc2c1=O)C1CC1 |r|
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n/an/a 210n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597105
PNG
(CHEMBL5187360 | US20230287003, Example 1j)
Show SMILES C[C@H]1C[C@H](C)Oc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
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n/an/a 480n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597111
PNG
(CHEMBL5171937)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@H](C3CC3)C(F)(F)COc2c1=O |r|
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n/an/a 490n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM522280
PNG
(US11161839, Example 10a)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c(NC(C)(C)c2ncc(cn2)C2CC2)cc1=O
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n/an/a 570n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597099
PNG
(CHEMBL5201812)
Show SMILES CCC1CCOc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O
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n/an/a 610n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597100
PNG
(CHEMBL5203649)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2NC(CCOc2c1=O)C1CC1
PDB

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n/an/a 670n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597106
PNG
(CHEMBL5186909)
Show SMILES CC1Nc2c(OCC1(C)C)c(=O)n(C)c1ccc(Nc3ccnc(Cl)c3C#N)cc21
PDB

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n/an/a 1.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597104
PNG
(CHEMBL5173975 | US20230287003, Example 1e)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@@H](CCOc2c1=O)C1CC1 |r|
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Article
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597101
PNG
(CHEMBL5207801 | US20230287003, Example 1b)
Show SMILES C[C@@H]1CCOc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
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n/an/a 1.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50587558
PNG
(CHEMBL5079963)
Show SMILES CCNc1cc(=O)[nH]c2ccc(Nc3ccnc(Cl)c3C#N)cc12
PDB

UniProtKB/SwissProt

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n/an/a 1.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597118
PNG
(CHEMBL5187292)
Show SMILES CC1COc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O
PDB

UniProtKB/SwissProt

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n/an/a 1.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597107
PNG
(CHEMBL5182117)
Show SMILES CC1Nc2c(OCC11CC1)c(=O)n(C)c1ccc(Nc3ccnc(Cl)c3C#N)cc21
PDB

UniProtKB/SwissProt

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n/an/a 1.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597113
PNG
(CHEMBL5177733)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2NC(CCOc2c1=O)C(F)F
PDB

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n/an/a 2.00E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597119
PNG
(CHEMBL5179621)
Show SMILES CC1CCc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O
PDB

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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597102
PNG
(CHEMBL5178675 | US20230287003, Example 1a)
Show SMILES C[C@H]1CCOc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
PDB

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n/an/a 2.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597117
PNG
(CHEMBL5183596 | US20230287003, Example 9a)
Show SMILES C[C@H]1COCc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
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n/an/a 2.20E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597105
PNG
(CHEMBL5187360 | US20230287003, Example 1j)
Show SMILES C[C@H]1C[C@H](C)Oc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
PDB

UniProtKB/SwissProt

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Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597114
PNG
(CHEMBL5185841)
Show SMILES CC(C)C1CCOc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O
PDB

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Article
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n/an/a 3.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597104
PNG
(CHEMBL5173975 | US20230287003, Example 1e)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2N[C@@H](CCOc2c1=O)C1CC1 |r|
PDB

UniProtKB/SwissProt

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n/an/a 3.90E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597115
PNG
(CHEMBL5182834)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2NC(CCOc2c1=O)C1CCC1
PDB

UniProtKB/SwissProt

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UniChem
Article
PubMed
n/an/a 4.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597101
PNG
(CHEMBL5207801 | US20230287003, Example 1b)
Show SMILES C[C@@H]1CCOc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
PDB

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n/an/a 5.50E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597109
PNG
(CHEMBL5198634)
Show SMILES CCNc1c(C)c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
PDB

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n/an/a 5.60E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597099
PNG
(CHEMBL5201812)
Show SMILES CCC1CCOc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O
PDB

UniProtKB/SwissProt

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Article
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n/an/a 5.90E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597110
PNG
(CHEMBL5197204)
Show SMILES Clc1nccc(Nc2ccc3[nH]c(=O)c4CCCNc4c3c2)c1C#N
PDB

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n/an/a 6.10E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597106
PNG
(CHEMBL5186909)
Show SMILES CC1Nc2c(OCC1(C)C)c(=O)n(C)c1ccc(Nc3ccnc(Cl)c3C#N)cc21
PDB

UniProtKB/SwissProt

GoogleScholar
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PC sid
UniChem
Article
PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597107
PNG
(CHEMBL5182117)
Show SMILES CC1Nc2c(OCC11CC1)c(=O)n(C)c1ccc(Nc3ccnc(Cl)c3C#N)cc21
PDB

UniProtKB/SwissProt

GoogleScholar
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PC sid
UniChem
Article
PubMed
n/an/a 9.90E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597103
PNG
(CHEMBL5199127 | US20230287003, Example 6a)
Show SMILES C[C@H]1COC(=O)c2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O |r|
PDB

UniProtKB/SwissProt

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PDB
UniChem
PDB
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597112
PNG
(CHEMBL5186317)
Show SMILES CC1CC(C)(C)Oc2c(N1)c1cc(Nc3ccnc(Cl)c3C#N)ccc1n(C)c2=O
PDB

UniProtKB/SwissProt

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Article
PubMed
n/an/a>1.20E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair
B-cell lymphoma 6 protein


(Homo sapiens)
BDBM50597116
PNG
(CHEMBL5198681)
Show SMILES Cn1c2ccc(Nc3ccnc(Cl)c3C#N)cc2c2NCCCOc2c1=O
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.90E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02174
BindingDB Entry DOI: 10.7270/Q2WQ07TK
More data for this
Ligand-Target Pair