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Compile Data Set for Download or QSAR

Found 444 hits with Last Name = 'myers' and Initial = 'm'   
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
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50227383
PNG
(CHEMBL556758)
Show SMILES Cl.CN1C(Cc2c1cccc2Cl)C1=NCCN1 |t:13|
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0.160n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50226939
PNG
(CHEMBL36616)
Show SMILES CCN1C(Cc2ccccc12)C1=NCCN1 |t:13|
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0.240n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50227384
PNG
(CHEMBL172132)
Show SMILES CCN1C(Cc2c1cccc2Cl)C1=NCCN1 |t:14|
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0.420n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50226938
PNG
(CHEMBL38829)
Show SMILES CN1C(Cc2ccccc12)C1=NCCN1 |t:12|
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0.690n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50226961
PNG
(CHEMBL38788)
Show SMILES CCCN1C(Cc2ccccc12)C1=NCCN1 |t:14|
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0.960n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12594
PNG
(4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1ccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
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1n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50111966
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-benz...)
Show SMILES Nc1ncnc2cc(CN3CCN(CC3=O)S(=O)(=O)c3cc4ccc(Cl)cc4s3)ccc12
Show InChI InChI=1S/C21H18ClN5O3S2/c22-15-3-2-14-8-20(31-18(14)9-15)32(29,30)27-6-5-26(19(28)11-27)10-13-1-4-16-17(7-13)24-12-25-21(16)23/h1-4,7-9,12H,5-6,10-11H2,(H2,23,24,25)
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1n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12594
PNG
(4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXO...)
Show SMILES NC(=N)c1ccc(CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)cc1
Show InChI InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)
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1.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50226937
PNG
(CHEMBL289153)
Show SMILES C(N1C(Cc2ccccc12)C1=NCCN1)c1ccccc1 |t:12|
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1.90n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227384
PNG
(CHEMBL172132)
Show SMILES CCN1C(Cc2c1cccc2Cl)C1=NCCN1 |t:14|
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1.90n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-2


(RAT-NEONATAL RAT-Rattus norvegicus (rat))
BDBM50226964
PNG
(CHEMBL41064)
Show SMILES C1CN=C(N1)C1Cc2ccccc2N1c1ccccc1 |c:2|
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3n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50111958
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-1H-b...)
Show SMILES Nc1ncnc2cc(CN3CCN(CC3=O)S(=O)(=O)c3nc4ccc(Cl)cc4[nH]3)ccc12
Show InChI InChI=1S/C20H18ClN7O3S/c21-13-2-4-15-17(8-13)26-20(25-15)32(30,31)28-6-5-27(18(29)10-28)9-12-1-3-14-16(7-12)23-11-24-19(14)22/h1-4,7-8,11H,5-6,9-10H2,(H,25,26)(H2,22,23,24)
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3n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50226939
PNG
(CHEMBL36616)
Show SMILES CCN1C(Cc2ccccc12)C1=NCCN1 |t:13|
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3.70n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50226961
PNG
(CHEMBL38788)
Show SMILES CCCN1C(Cc2ccccc12)C1=NCCN1 |t:14|
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3.70n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50226938
PNG
(CHEMBL38829)
Show SMILES CN1C(Cc2ccccc12)C1=NCCN1 |t:12|
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3.90n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197090
PNG
(CHEMBL3970105)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1
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7n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50226964
PNG
(CHEMBL41064)
Show SMILES C1CN=C(N1)C1Cc2ccccc2N1c1ccccc1 |c:2|
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8.40n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50111955
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-1H-b...)
Show SMILES Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(Cl)cc5[nH]4)CC3=O)ccc12
Show InChI InChI=1S/C21H20ClN7O/c22-14-2-4-16-18(8-14)27-19(26-16)10-28-5-6-29(20(30)11-28)9-13-1-3-15-17(7-13)24-12-25-21(15)23/h1-4,7-8,12H,5-6,9-11H2,(H,26,27)(H2,23,24,25)
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10n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197093
PNG
(CHEMBL3959018)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1
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11n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090593
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Cn1cncc1CCNC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1
Show InChI InChI=1S/C20H22ClN5O4S2/c1-24-13-22-10-16(24)4-5-23-18(27)11-25-6-7-26(12-19(25)28)32(29,30)20-8-14-2-3-15(21)9-17(14)31-20/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,23,27)
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12n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197092
PNG
(CHEMBL3947458)
Show SMILES CC(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
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12n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090593
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Cn1cncc1CCNC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cc2ccc(Cl)cc2s1
Show InChI InChI=1S/C20H22ClN5O4S2/c1-24-13-22-10-16(24)4-5-23-18(27)11-25-6-7-26(12-19(25)28)32(29,30)20-8-14-2-3-15(21)9-17(14)31-20/h2-3,8-10,13H,4-7,11-12H2,1H3,(H,23,27)
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12n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50227383
PNG
(CHEMBL556758)
Show SMILES Cl.CN1C(Cc2c1cccc2Cl)C1=NCCN1 |t:13|
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13n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197087
PNG
(CHEMBL3950316)
Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1
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13n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197088
PNG
(CHEMBL3979347)
Show SMILES CC(C)c1cccc(c1)-c1c(C(O)=O)c(nc2ccc(Cl)cc12)N(C)C
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16n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197086
PNG
(CHEMBL3971182)
Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1
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16n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50111963
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-bromo-1H-be...)
Show SMILES Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(Br)cc5[nH]4)CC3=O)ccc12
Show InChI InChI=1S/C21H20BrN7O/c22-14-2-4-16-18(8-14)27-19(26-16)10-28-5-6-29(20(30)11-28)9-13-1-3-15-17(7-13)24-12-25-21(15)23/h1-4,7-8,12H,5-6,9-11H2,(H,26,27)(H2,23,24,25)
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17n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Alpha-1 Adrenergic Receptor/ adrenergic receptor/ adrenergic receptor


(Rattus norvegicus (rat)-Rattus norvegicus (Rat))
BDBM50226937
PNG
(CHEMBL289153)
Show SMILES C(N1C(Cc2ccccc12)C1=NCCN1)c1ccccc1 |t:12|
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18n/an/an/an/an/an/an/an/a



Reckitt and Colman plc

Curated by ChEMBL




J Med Chem 31: 944-8 (1988)


BindingDB Entry DOI: 10.7270/Q22F7QNK
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197089
PNG
(CHEMBL3889982)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1
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20n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090592
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Clc1ccc2cc(sc2c1)S(=O)(=O)N1CCN(CC(=O)NCCc2cnc[nH]2)C(=O)C1
Show InChI InChI=1S/C19H20ClN5O4S2/c20-14-2-1-13-7-19(30-16(13)8-14)31(28,29)25-6-5-24(18(27)11-25)10-17(26)22-4-3-15-9-21-12-23-15/h1-2,7-9,12H,3-6,10-11H2,(H,21,23)(H,22,26)
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21n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197094
PNG
(CHEMBL3941588)
Show SMILES OC(=O)c1c(nc2ccc(Cl)cc2c1-c1ccccc1)N1CCCCC1
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22n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50111957
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(5-chloro-1H-i...)
Show SMILES Nc1ncnc2cc(CN3CCN(Cc4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12
Show InChI InChI=1S/C22H21ClN6O/c23-16-2-4-19-15(8-16)9-17(27-19)11-28-5-6-29(21(30)12-28)10-14-1-3-18-20(7-14)25-13-26-22(18)24/h1-4,7-9,13,27H,5-6,10-12H2,(H2,24,25,26)
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24n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50111965
PNG
(4-[4-(6-Chloro-1H-benzoimidazol-2-ylmethyl)-2-oxo-...)
Show SMILES NC(=N)c1ccc(CN2CCN(Cc3nc4ccc(Cl)cc4[nH]3)CC2=O)cc1
Show InChI InChI=1S/C20H21ClN6O/c21-15-5-6-16-17(9-15)25-18(24-16)11-26-7-8-27(19(28)12-26)10-13-1-3-14(4-2-13)20(22)23/h1-6,9H,7-8,10-12H2,(H3,22,23)(H,24,25)
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40n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50111955
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-chloro-1H-b...)
Show SMILES Nc1ncnc2cc(CN3CCN(Cc4nc5ccc(Cl)cc5[nH]4)CC3=O)ccc12
Show InChI InChI=1S/C21H20ClN7O/c22-14-2-4-16-18(8-14)27-19(26-16)10-28-5-6-29(20(30)11-28)9-13-1-3-15-17(7-13)24-12-25-21(15)23/h1-4,7-8,12H,5-6,9-11H2,(H,26,27)(H2,23,24,25)
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42n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090605
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Clc1ccc2cc(sc2c1)S(=O)(=O)N1CCN(CC(=O)NCCc2ccncc2)C(=O)C1
Show InChI InChI=1S/C21H21ClN4O4S2/c22-17-2-1-16-11-21(31-18(16)12-17)32(29,30)26-10-9-25(20(28)14-26)13-19(27)24-8-5-15-3-6-23-7-4-15/h1-4,6-7,11-12H,5,8-10,13-14H2,(H,24,27)
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59n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197093
PNG
(CHEMBL3959018)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1
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86n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
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93n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50090600
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Clc1ccc2cc(sc2c1)S(=O)(=O)N1CCN(CC(=O)Nc2ccncn2)C(=O)C1
Show InChI InChI=1S/C18H16ClN5O4S2/c19-13-2-1-12-7-18(29-14(12)8-13)30(27,28)24-6-5-23(17(26)10-24)9-16(25)22-15-3-4-20-11-21-15/h1-4,7-8,11H,5-6,9-10H2,(H,20,21,22,25)
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97n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
Fatty acid binding protein muscle


(Homo sapiens (Human))
BDBM50197087
PNG
(CHEMBL3950316)
Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1
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100n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human FABP3 after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197087
PNG
(CHEMBL3950316)
Show SMILES Cc1cc(Cl)cc2c(-c3ccccc3)c(C(O)=O)c(nc12)N1CCCCC1
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100n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 4 (FABP4)


(Homo sapiens (Human))
BDBM50197091
PNG
(CHEMBL1738980)
Show SMILES Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(O)=O
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105n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from recombinant human His6-tagged FABP4 expressed in Escherichia coli after 30 mins by TR-FRET assay


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50111960
PNG
(1-(4-Amino-quinazolin-7-ylmethyl)-4-(6-methyl-1H-b...)
Show SMILES Cc1ccc2nc(CN3CCN(Cc4ccc5c(N)ncnc5c4)C(=O)C3)[nH]c2c1
Show InChI InChI=1S/C22H23N7O/c1-14-2-5-17-19(8-14)27-20(26-17)11-28-6-7-29(21(30)12-28)10-15-3-4-16-18(9-15)24-13-25-22(16)23/h2-5,8-9,13H,6-7,10-12H2,1H3,(H,26,27)(H2,23,24,25)
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120n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of Coagulation factor Xa


Bioorg Med Chem Lett 12: 919-22 (2002)


BindingDB Entry DOI: 10.7270/Q28C9VJT
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197086
PNG
(CHEMBL3971182)
Show SMILES OC(=O)c1c(nc2c(Cl)cc(Cl)cc2c1-c1ccccc1)N1CCCCC1
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120n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197090
PNG
(CHEMBL3970105)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=S)o3)c(-c3ccccc3)c2c1
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133n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090595
PNG
(CHEMBL47654 | N-[2-(2-Amino-pyridin-4-yl)-ethyl]-2...)
Show SMILES Nc1cc(CCNC(=O)CN2CCN(CC2=O)S(=O)(=O)c2cc3ccc(Cl)cc3s2)ccn1
Show InChI InChI=1S/C21H22ClN5O4S2/c22-16-2-1-15-10-21(32-17(15)11-16)33(30,31)27-8-7-26(20(29)13-27)12-19(28)25-6-4-14-3-5-24-18(23)9-14/h1-3,5,9-11H,4,6-8,12-13H2,(H2,23,24)(H,25,28)
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140n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090597
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Clc1ccc2cc(sc2c1)S(=O)(=O)N1CCN(CC(=O)NCCc2ccccn2)C(=O)C1
Show InChI InChI=1S/C21H21ClN4O4S2/c22-16-5-4-15-11-21(31-18(15)12-16)32(29,30)26-10-9-25(20(28)14-26)13-19(27)24-8-6-17-3-1-2-7-23-17/h1-5,7,11-12H,6,8-10,13-14H2,(H,24,27)
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140n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090604
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Clc1ccc2cc(sc2c1)S(=O)(=O)N1CCN(CC(=O)NCCc2cscn2)C(=O)C1
Show InChI InChI=1S/C19H19ClN4O4S3/c20-14-2-1-13-7-19(30-16(13)8-14)31(27,28)24-6-5-23(18(26)10-24)9-17(25)21-4-3-15-11-29-12-22-15/h1-2,7-8,11-12H,3-6,9-10H2,(H,21,25)
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160n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
Fatty acid-binding protein 5 (FABP5)


(Homo sapiens (Human))
BDBM50197089
PNG
(CHEMBL3889982)
Show SMILES Clc1ccc2nc(N3CCCCC3)c(-c3n[nH]c(=O)o3)c(-c3ccccc3)c2c1
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167n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labeled fatty acid from human N-terminal His6-tagged FABP5 (127 to 132 residues) expressed in Escherichia coli after 30 mins b...


Bioorg Med Chem Lett 26: 5092-5097 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.071
BindingDB Entry DOI: 10.7270/Q25H7J69
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090596
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Clc1ccc2cc(sc2c1)S(=O)(=O)N1CCN(CC(=O)Nc2ccncc2)C(=O)C1
Show InChI InChI=1S/C19H17ClN4O4S2/c20-14-2-1-13-9-19(29-16(13)10-14)30(27,28)24-8-7-23(18(26)12-24)11-17(25)22-15-3-5-21-6-4-15/h1-6,9-10H,7-8,11-12H2,(H,21,22,25)
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170n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50090613
PNG
(2-[4-(6-Chloro-benzo[b]thiophene-2-sulfonyl)-2-oxo...)
Show SMILES Clc1ccc2cc(sc2c1)S(=O)(=O)N1CCN(CC(=O)NCCc2cccnc2)C(=O)C1
Show InChI InChI=1S/C21H21ClN4O4S2/c22-17-4-3-16-10-21(31-18(16)11-17)32(29,30)26-9-8-25(20(28)14-26)13-19(27)24-7-5-15-2-1-6-23-12-15/h1-4,6,10-12H,5,7-9,13-14H2,(H,24,27)
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250n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibitory activity against Coagulation factor X


Bioorg Med Chem Lett 10: 1737-9 (2000)


BindingDB Entry DOI: 10.7270/Q23777Z2
More data for this
Ligand-Target Pair
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