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Compile Data Set for Download or QSAR

Found 3025 hits with Last Name = 'sun' and Initial = 'j'   
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
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349326
PNG
(CHEMBL1807657)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H21N3O4/c1-16(15-24-17(2)23-14-21(24)25(27)28)29-22(26)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3/b13-10+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000156n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349327
PNG
(CHEMBL1807658)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C23H23N3O5/c1-17(15-25-18(2)24-14-22(25)26(28)29)31-23(27)13-10-19-8-11-21(12-9-19)30-16-20-6-4-3-5-7-20/h3-14,17H,15-16H2,1-2H3/b13-10+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000100n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349331
PNG
(CHEMBL1807660)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C16H15Cl2N3O4/c1-10(9-20-11(2)19-8-15(20)21(23)24)25-16(22)6-4-12-3-5-13(17)7-14(12)18/h3-8,10H,9H2,1-2H3/b6-4+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000261n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349332
PNG
(CHEMBL1807926)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1cccc(F)c1
Show InChI InChI=1S/C16H16FN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)7-6-13-4-3-5-14(17)8-13/h3-9,11H,10H2,1-2H3/b7-6+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000336n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349324
PNG
(CHEMBL1807653)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(Cl)cc1
Show InChI InChI=1S/C16H16ClN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-5-13-3-6-14(17)7-4-13/h3-9,11H,10H2,1-2H3/b8-5+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000640n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349314
PNG
(CHEMBL1807923)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccccc1Cl
Show InChI InChI=1S/C16H16ClN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-7-13-5-3-4-6-14(13)17/h3-9,11H,10H2,1-2H3/b8-7+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000652n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349325
PNG
(CHEMBL1807654)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(Br)cc1
Show InChI InChI=1S/C16H16BrN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-5-13-3-6-14(17)7-4-13/h3-9,11H,10H2,1-2H3/b8-5+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000799n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349328
PNG
(CHEMBL1807659)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(cc1)N(C)C
Show InChI InChI=1S/C18H22N4O4/c1-13(12-21-14(2)19-11-17(21)22(24)25)26-18(23)10-7-15-5-8-16(9-6-15)20(3)4/h5-11,13H,12H2,1-4H3/b10-7+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000111n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349317
PNG
(CHEMBL1807929)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(F)cc1
Show InChI InChI=1S/C16H16FN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-5-13-3-6-14(17)7-4-13/h3-9,11H,10H2,1-2H3/b8-5+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000169n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349323
PNG
(CHEMBL1807927)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1cccc(Br)c1
Show InChI InChI=1S/C16H16BrN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)7-6-13-4-3-5-14(17)8-13/h3-9,11H,10H2,1-2H3/b7-6+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000214n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349329
PNG
(CHEMBL1807661)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1cccc2ccccc12
Show InChI InChI=1S/C20H19N3O4/c1-14(13-22-15(2)21-12-19(22)23(25)26)27-20(24)11-10-17-8-5-7-16-6-3-4-9-18(16)17/h3-12,14H,13H2,1-2H3/b11-10+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000443n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349320
PNG
(CHEMBL1807662)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc2ccccc2c1
Show InChI InChI=1S/C20H19N3O4/c1-14(13-22-15(2)21-12-19(22)23(25)26)27-20(24)10-8-16-7-9-17-5-3-4-6-18(17)11-16/h3-12,14H,13H2,1-2H3/b10-8+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000526n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349322
PNG
(CHEMBL1807924)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccccc1Br
Show InChI InChI=1S/C16H16BrN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-7-13-5-3-4-6-14(13)17/h3-9,11H,10H2,1-2H3/b8-7+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000529n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349321
PNG
(CHEMBL1807663)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1cccs1
Show InChI InChI=1S/C14H15N3O4S/c1-10(9-16-11(2)15-8-13(16)17(19)20)21-14(18)6-5-12-4-3-7-22-12/h3-8,10H,9H2,1-2H3/b6-5+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000555n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349319
PNG
(CHEMBL1807656)
Show SMILES COc1ccc(\C=C\C(=O)OC(C)Cn2c(C)ncc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)9-6-14-4-7-15(24-3)8-5-14/h4-10,12H,11H2,1-3H3/b9-6+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000610n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349318
PNG
(CHEMBL1807655)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccc(C)cc1
Show InChI InChI=1S/C17H19N3O4/c1-12-4-6-15(7-5-12)8-9-17(21)24-13(2)11-19-14(3)18-10-16(19)20(22)23/h4-10,13H,11H2,1-3H3/b9-8+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000896n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349313
PNG
(CHEMBL1807922)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccccc1F
Show InChI InChI=1S/C16H16FN3O4/c1-11(10-19-12(2)18-9-15(19)20(22)23)24-16(21)8-7-13-5-3-4-6-14(13)17/h3-9,11H,10H2,1-2H3/b8-7+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.000975n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349312
PNG
(CHEMBL1807921)
Show SMILES CC(Cn1c(C)ncc1[N+]([O-])=O)OC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C16H17N3O4/c1-12(11-18-13(2)17-10-15(18)19(21)22)23-16(20)9-8-14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3/b9-8+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
0.00132n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349315
PNG
(CHEMBL1807925)
Show SMILES COc1ccccc1\C=C\C(=O)OC(C)Cn1c(C)ncc1[N+]([O-])=O
Show InChI InChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)9-8-14-6-4-5-7-15(14)24-3/h4-10,12H,11H2,1-3H3/b9-8+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00179n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349316
PNG
(CHEMBL1807928)
Show SMILES COc1cccc(\C=C\C(=O)OC(C)Cn2c(C)ncc2[N+]([O-])=O)c1
Show InChI InChI=1S/C17H19N3O5/c1-12(11-19-13(2)18-10-16(19)20(22)23)25-17(21)8-7-14-5-4-6-15(9-14)24-3/h4-10,12H,11H2,1-3H3/b8-7+
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00273n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Escherichia coli FabH expressed in Escherichia coli BL21 (DE3) using [3H]acetyl-coA after 25 mins by liquid scint...


Bioorg Med Chem 19: 4513-9 (2011)


Article DOI: 10.1016/j.bmc.2011.06.021
BindingDB Entry DOI: 10.7270/Q2XK8FWX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332270
PNG
((R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(c3)C#N)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H16N4O4/c1-30-17-6-5-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)8-7-14-3-2-4-15(9-14)11-23/h2-6,9-10H,12-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Estradiol receptor beta (ERβ)


(Homo sapiens (Human))
BDBM50104326
PNG
(4-{3-(4-hydroxy-phenyl)-4-ethyl-5-[4-(2-piperidin-...)
Show SMILES CCc1c(oc(c1-c1ccc(O)cc1)-c1ccc(O)cc1)-c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C31H33NO4/c1-2-28-29(22-6-12-25(33)13-7-22)31(24-8-14-26(34)15-9-24)36-30(28)23-10-16-27(17-11-23)35-21-20-32-18-4-3-5-19-32/h6-17,33-34H,2-5,18-21H2,1H3
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0.0600n/an/an/an/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Displacement of [3H]-estradiol from Estrogen receptor beta


Bioorg Med Chem Lett 11: 2521-4 (2001)


BindingDB Entry DOI: 10.7270/Q2PV6JNV
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332292
PNG
((R)-5-((4-(3-hydroxypyridin-2-yl)phenyl)ethynyl)-5...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)-c3ncccc3O)C(=O)c2c1 |r|
Show InChI InChI=1S/C26H20N4O5/c1-35-19-9-8-18-14-30(23(32)20(18)13-19)15-26(24(33)28-25(34)29-26)11-10-16-4-6-17(7-5-16)22-21(31)3-2-12-27-22/h2-9,12-13,31H,14-15H2,1H3,(H2,28,29,33,34)/t26-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12659
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H17F4N5O4S/c1-39(36,37)21-5-3-2-4-15(21)13-6-8-18(17(26)10-13)31-24(35)19-12-22(25(27,28)29)32-34(19)14-7-9-20-16(11-14)23(30)33-38-20/h2-12H,1H3,(H2,30,33)(H,31,35)
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0.0900 -56.8n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM102669
PNG
(CHEMBL1288726 | US8541572, 976)
Show SMILES CCN1CCN(CC1)c1ccc(O)c(n1)-c1ccc(cc1F)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r|
Show InChI InChI=1S/C32H31FN6O5/c1-3-37-12-14-38(15-13-37)27-9-8-26(40)28(34-27)23-7-4-20(16-25(23)33)10-11-32(30(42)35-31(43)36-32)19-39-18-21-5-6-22(44-2)17-24(21)29(39)41/h4-9,16-17,40H,3,12-15,18-19H2,1-2H3,(H2,35,36,42,43)/t32-/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325003
PNG
((R)-5-(4-(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)p...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3c[nH]c(=O)c(Cl)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H16ClFN4O4/c24-18-7-14(9-26-19(18)30)12-1-4-15(5-2-12)23(21(32)27-22(33)28-23)11-29-10-13-3-6-16(25)8-17(13)20(29)31/h1-9H,10-11H2,(H,26,30)(H2,27,28,32,33)/t23-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12661
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccncc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C23H15F4N7O4S/c24-15-7-11(13-5-6-30-10-19(13)39(29,36)37)1-3-16(15)31-22(35)17-9-20(23(25,26)27)32-34(17)12-2-4-18-14(8-12)21(28)33-38-18/h1-10H,(H2,28,33)(H,31,35)(H2,29,36,37)
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0.100 -56.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332265
PNG
((R)-5-((2-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3F)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16FN3O4/c1-29-15-7-6-14-11-25(18(26)16(14)10-15)12-21(19(27)23-20(28)24-21)9-8-13-4-2-3-5-17(13)22/h2-7,10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292694
PNG
((1R,2S)-1-(3-fluoro-4-((2-(pyridin-3-yl)quinolin-4...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3cccnc3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C27H23FN4O4/c28-21-10-16(12-27(26(29)34)13-20(27)25(33)32-35)7-8-24(21)36-15-18-11-23(17-4-3-9-30-14-17)31-22-6-2-1-5-19(18)22/h1-11,14,20,35H,12-13,15H2,(H2,29,34)(H,32,33)/t20-,27+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM26524
PNG
((1R,2S)-1-({3-fluoro-4-[(2-phenylquinolin-4-yl)met...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C28H24FN3O4/c29-22-12-17(14-28(27(30)34)15-21(28)26(33)32-35)10-11-25(22)36-16-19-13-24(18-6-2-1-3-7-18)31-23-9-5-4-8-20(19)23/h1-13,21,35H,14-16H2,(H2,30,34)(H,32,33)/t21-,28+/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332262
PNG
((R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccccc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H17N3O4/c1-28-16-8-7-15-12-24(18(25)17(15)11-16)13-21(19(26)22-20(27)23-21)10-9-14-5-3-2-4-6-14/h2-8,11H,12-13H2,1H3,(H2,22,23,26,27)/t21-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292693
PNG
((1R,2S)-1-(3-fluoro-4-((2-(1-methyl-1H-pyrazol-3-y...)
Show SMILES Cn1ccc(n1)-c1cc(COc2ccc(C[C@@]3(C[C@@H]3C(=O)NO)C(N)=O)cc2F)c2ccccc2n1 |r|
Show InChI InChI=1S/C26H24FN5O4/c1-32-9-8-21(30-32)22-11-16(17-4-2-3-5-20(17)29-22)14-36-23-7-6-15(10-19(23)27)12-26(25(28)34)13-18(26)24(33)31-35/h2-11,18,35H,12-14H2,1H3,(H2,28,34)(H,31,33)/t18-,26+/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292691
PNG
((1R,2S)-1-(3-fluoro-4-((2-(pyrrolidin-1-yl)quinoli...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)N3CCCC3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C26H27FN4O4/c27-20-11-16(13-26(25(28)33)14-19(26)24(32)30-34)7-8-22(20)35-15-17-12-23(31-9-3-4-10-31)29-21-6-2-1-5-18(17)21/h1-2,5-8,11-12,19,34H,3-4,9-10,13-15H2,(H2,28,33)(H,30,32)/t19-,26+/m1/s1
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0.150n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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0.150 -55.5n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12660
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-5-[...)
Show SMILES Nc1noc2ccc(cc12)-n1nc(cc1C(=O)Nc1ccc(cc1F)-c1ccccc1S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C24H16F4N6O4S/c25-16-9-12(14-3-1-2-4-20(14)39(30,36)37)5-7-17(16)31-23(35)18-11-21(24(26,27)28)32-34(18)13-6-8-19-15(10-13)22(29)33-38-19/h1-11H,(H2,29,33)(H,31,35)(H2,30,36,37)
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0.160 -55.3n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332288
PNG
((R)-4-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(CN=O)cc3)C(=O)c2c1 |r|
Show InChI InChI=1S/C22H18N4O5/c1-31-17-7-6-16-12-26(19(27)18(16)10-17)13-22(20(28)24-21(29)25-22)9-8-14-2-4-15(5-3-14)11-23-30/h2-7,10H,11-13H2,1H3,(H2,24,25,28,29)/t22-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332289
PNG
((R)-5-((4-((4-ethylpiperazin-1-yl)(hydroxyimino)me...)
Show SMILES CCN1CCN(CC1)C(=NO)c1ccc(cc1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r,w:9.10|
Show InChI InChI=1S/C28H30N6O5/c1-3-32-12-14-33(15-13-32)24(31-38)20-6-4-19(5-7-20)10-11-28(26(36)29-27(37)30-28)18-34-17-21-8-9-22(39-2)16-23(21)25(34)35/h4-9,16,38H,3,12-15,17-18H2,1-2H3,(H2,29,30,36,37)/t28-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332278
PNG
((R)-5-((1H-indol-5-yl)ethynyl)-5-((6-methoxy-1-oxo...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4[nH]ccc4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H18N4O4/c1-31-17-4-3-16-12-27(20(28)18(16)11-17)13-23(21(29)25-22(30)26-23)8-6-14-2-5-19-15(10-14)7-9-24-19/h2-5,7,9-11,24H,12-13H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12675
PNG
(1-(3-amino-1,2-benzoxazol-5-yl)-N-(2-fluoro-4-{2-[...)
Show SMILES CNCc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C23H18F4N8O2/c1-29-11-20-30-6-7-34(20)12-2-4-16(15(24)9-12)31-22(36)17-10-19(23(25,26)27)32-35(17)13-3-5-18-14(8-13)21(28)33-37-18/h2-10,29H,11H2,1H3,(H2,28,33)(H,31,36)
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0.170 -55.2n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM26525
PNG
((1S,2R)-1-N-hydroxy-2-({4-[(2-phenylquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)-c3ccccc3)cc2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C28H25N3O4/c29-27(33)28(16-23(28)26(32)31-34)15-18-10-12-21(13-11-18)35-17-20-14-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(20)24/h1-14,23,34H,15-17H2,(H2,29,33)(H,31,32)/t23-,28+/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50332290
PNG
((R)-5-((6-((4-ethylpiperazin-1-yl)(hydroxyimino)me...)
Show SMILES CCN1CCN(CC1)C(=NO)c1ccc(cn1)C#C[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O |r,w:9.10|
Show InChI InChI=1S/C27H29N7O5/c1-3-32-10-12-33(13-11-32)23(31-38)22-7-4-18(15-28-22)8-9-27(25(36)29-26(37)30-27)17-34-16-19-5-6-20(39-2)14-21(19)24(34)35/h4-7,14-15,38H,3,10-13,16-17H2,1-2H3,(H2,29,30,36,37)/t27-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332279
PNG
((R)-5-((1H-indol-6-yl)ethynyl)-5-((6-methoxy-1-oxo...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc4cc[nH]c4c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H18N4O4/c1-31-17-5-4-16-12-27(20(28)18(16)11-17)13-23(21(29)25-22(30)26-23)8-6-14-2-3-15-7-9-24-19(15)10-14/h2-5,7,9-11,24H,12-13H2,1H3,(H2,25,26,29,30)/t23-/m1/s1
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12676
PNG
(1-(3-Aminobenzisoxazol-5-yl)-3-trifluoromethyl-N-[...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(nn2-c2ccc3onc(N)c3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H20F4N8O2/c1-34(2)12-21-30-7-8-35(21)13-3-5-17(16(25)10-13)31-23(37)18-11-20(24(26,27)28)32-36(18)14-4-6-19-15(9-14)22(29)33-38-19/h3-11H,12H2,1-2H3,(H2,29,33)(H,31,37)
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0.190 -54.9n/an/an/an/an/a7.022



Bristol-Myers Squibb Pharmaceutical Research Institute



Assay Description
Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...


J Med Chem 48: 1729-44 (2005)


Article DOI: 10.1021/jm0497949
BindingDB Entry DOI: 10.7270/Q2BK19K9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ADAM17


(Homo sapiens (Human))
BDBM50343977
PNG
((2R,3R)-2,3-dihydroxy-4-(isoindolin-2-yl)-4-oxo-N-...)
Show SMILES O[C@H]([C@@H](O)C(=O)N1Cc2ccccc2C1)C(=O)NCc1ccc(Cn2c(nc3ccccc23)C(F)(F)F)s1 |r|
Show InChI InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 4812-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.104
BindingDB Entry DOI: 10.7270/Q2GX4BWK
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332264
PNG
((R)-5-((3-fluorophenyl)ethynyl)-5-((6-methoxy-1-ox...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3cccc(F)c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C21H16FN3O4/c1-29-16-6-5-14-11-25(18(26)17(14)10-16)12-21(19(27)23-20(28)24-21)8-7-13-3-2-4-15(22)9-13/h2-6,9-10H,11-12H2,1H3,(H2,23,24,27,28)/t21-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat)-RAT)
BDBM50219966
PNG
(CHEMBL23959)
Show SMILES CC[C@H](C1CC1)n1c(CC)nc2c(ccnc12)-c1ccc(Cl)cc1Cl
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0.200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL




Bioorg Med Chem Lett 13: 125-8 (2003)


BindingDB Entry DOI: 10.7270/Q2JM2CV9
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50325002
PNG
((R)-5-((6-fluoro-1-oxoisoindolin-2-yl)methyl)-5-(4...)
Show SMILES Fc1ccc2CN(C[C@]3(NC(=O)NC3=O)c3ccc(cc3)-c3ccc(=O)[nH]c3)C(=O)c2c1 |r|
Show InChI InChI=1S/C23H17FN4O4/c24-17-7-3-15-11-28(20(30)18(15)9-17)12-23(21(31)26-22(32)27-23)16-5-1-13(2-6-16)14-4-8-19(29)25-10-14/h1-10H,11-12H2,(H,25,29)(H2,26,27,31,32)/t23-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage


Bioorg Med Chem Lett 20: 5286-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.134
BindingDB Entry DOI: 10.7270/Q26W9B8K
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292690
PNG
((1R,2S)-1-(3-fluoro-4-((2-morpholinoquinolin-4-yl)...)
Show SMILES NC(=O)[C@@]1(Cc2ccc(OCc3cc(nc4ccccc34)N3CCOCC3)c(F)c2)C[C@@H]1C(=O)NO |r|
Show InChI InChI=1S/C26H27FN4O5/c27-20-11-16(13-26(25(28)33)14-19(26)24(32)30-34)5-6-22(20)36-15-17-12-23(31-7-9-35-10-8-31)29-21-4-2-1-3-18(17)21/h1-6,11-12,19,34H,7-10,13-15H2,(H2,28,33)(H,30,32)/t19-,26+/m1/s1
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0.210n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50332291
PNG
((R)-5-((4-((hydroxyimino)(4-methylpiperazin-1-yl)m...)
Show SMILES COc1ccc2CN(C[C@]3(NC(=O)NC3=O)C#Cc3ccc(cc3)C(=NO)N3CCN(C)CC3)C(=O)c2c1 |r,w:25.27|
Show InChI InChI=1S/C27H28N6O5/c1-31-11-13-32(14-12-31)23(30-37)19-5-3-18(4-6-19)9-10-27(25(35)28-26(36)29-27)17-33-16-20-7-8-21(38-2)15-22(20)24(33)34/h3-8,15,37H,11-14,16-17H2,1-2H3,(H2,28,29,35,36)/t27-/m1/s1
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0.220n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem Lett 20: 7283-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.081
BindingDB Entry DOI: 10.7270/Q2Z89CP0
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50292688
PNG
((1S,2R)-N-hydroxy-2-((S)-3-hydroxypyrrolidine-1-ca...)
Show SMILES ONC(=O)[C@H]1C[C@]1(Cc1ccc(OCc2cc(nc3ccccc23)-c2ccccc2)cc1)C(=O)N1CC[C@H](O)C1 |r|
Show InChI InChI=1S/C32H31N3O5/c36-24-14-15-35(19-24)31(38)32(18-27(32)30(37)34-39)17-21-10-12-25(13-11-21)40-20-23-16-29(22-6-2-1-3-7-22)33-28-9-5-4-8-26(23)28/h1-13,16,24,27,36,39H,14-15,17-20H2,(H,34,37)/t24-,27+,32-/m0/s1
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0.25n/an/an/an/an/an/an/an/a



Schering Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TACE


Bioorg Med Chem Lett 18: 5809-14 (2009)


Article DOI: 10.1016/j.bmcl.2008.09.045
BindingDB Entry DOI: 10.7270/Q2N29WZX
More data for this
Ligand-Target Pair
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