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Compile Data Set for Download or QSAR

Found 29213 hits with Last Name = 'hu' and Initial = 'd'   
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)
BDBM50349524
PNG
(CHEMBL1808849)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H16BrClN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000103n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
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)
BDBM50349522
PNG
(CHEMBL1808847)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C20H16BrFN2O2/c21-15-6-11-19(25)14(12-15)13-24(18-9-7-16(22)8-10-18)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000161n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349526
PNG
(CHEMBL1808851)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Br)cc1
Show InChI InChI=1S/C20H16Br2N2O2/c21-15-6-9-18(10-7-15)24(13-14-12-16(22)8-11-19(14)25)20(26)23-17-4-2-1-3-5-17/h1-12,25H,13H2,(H,23,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000548n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349525
PNG
(CHEMBL1808850)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Br
Show InChI InChI=1S/C20H16Br2N2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000706n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349530
PNG
(CHEMBL1808855)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(F)cc1
Show InChI InChI=1S/C20H15Br2FN2O2/c21-14-10-13(19(26)18(22)11-14)12-25(17-8-6-15(23)7-9-17)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000713n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349529
PNG
(CHEMBL1808854)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1F
Show InChI InChI=1S/C20H15Br2FN2O2/c21-14-10-13(19(26)16(22)11-14)12-25(18-9-5-4-8-17(18)23)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000800n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349531
PNG
(CHEMBL1808856)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Cl
Show InChI InChI=1S/C20H15Br2ClN2O2/c21-14-10-13(19(26)16(22)11-14)12-25(18-9-5-4-8-17(18)23)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000843n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349532
PNG
(CHEMBL1808857)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H15Br2ClN2O2/c21-14-10-13(19(26)18(22)11-14)12-25(17-8-6-15(23)7-9-17)20(27)24-16-4-2-1-3-5-16/h1-11,26H,12H2,(H,24,27)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.00000911n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
BDBM50349523
PNG
(CHEMBL1808848)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Cl
Show InChI InChI=1S/C20H16BrClN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000124n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349534
PNG
(CHEMBL1808859)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccc(Br)cc1
Show InChI InChI=1S/C20H15Br3N2O2/c21-14-6-8-17(9-7-14)25(20(27)24-16-4-2-1-3-5-16)12-13-10-15(22)11-18(23)19(13)26/h1-11,26H,12H2,(H,24,27)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000172n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349535
PNG
(CHEMBL1808860)
Show SMILES Cc1ccc(cc1)N(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H18Br2N2O2/c1-14-7-9-18(10-8-14)25(21(27)24-17-5-3-2-4-6-17)13-15-11-16(22)12-19(23)20(15)26/h2-12,26H,13H2,1H3,(H,24,27)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000246n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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)
BDBM50349528
PNG
(CHEMBL1808853)
Show SMILES COc1ccc(cc1)N(Cc1cc(Br)ccc1O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H19BrN2O3/c1-27-19-10-8-18(9-11-19)24(14-15-13-16(22)7-12-20(15)25)21(26)23-17-5-3-2-4-6-17/h2-13,25H,14H2,1H3,(H,23,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000356n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349521
PNG
(CHEMBL1808846)
Show SMILES Oc1ccc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1F
Show InChI InChI=1S/C20H16BrFN2O2/c21-15-10-11-19(25)14(12-15)13-24(18-9-5-4-8-17(18)22)20(26)23-16-6-2-1-3-7-16/h1-12,25H,13H2,(H,23,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000384n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase III (FabH)


(Escherichia coli)
BDBM50349527
PNG
(CHEMBL1808852)
Show SMILES Cc1ccc(cc1)N(Cc1cc(Br)ccc1O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H19BrN2O2/c1-15-7-10-19(11-8-15)24(14-16-13-17(22)9-12-20(16)25)21(26)23-18-5-3-2-4-6-18/h2-13,25H,14H2,1H3,(H,23,26)
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.0000578n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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+
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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+
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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+
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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)
BDBM50349536
PNG
(CHEMBL1808861)
Show SMILES COc1ccc(cc1)N(Cc1cc(Br)cc(Br)c1O)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H18Br2N2O3/c1-28-18-9-7-17(8-10-18)25(21(27)24-16-5-3-2-4-6-16)13-14-11-15(22)12-19(23)20(14)26/h2-12,26H,13H2,1H3,(H,24,27)
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0.000192n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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+
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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+
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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+
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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+
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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+
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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+
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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)
BDBM50349533
PNG
(CHEMBL1808858)
Show SMILES Oc1c(Br)cc(Br)cc1CN(C(=O)Nc1ccccc1)c1ccccc1Br
Show InChI InChI=1S/C20H15Br3N2O2/c21-14-10-13(19(26)17(23)11-14)12-25(18-9-5-4-8-16(18)22)20(27)24-15-6-2-1-3-7-15/h1-11,26H,12H2,(H,24,27)
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0.000759n/an/an/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by ...


Bioorg Med Chem 19: 4413-20 (2011)


Article DOI: 10.1016/j.bmc.2011.06.049
BindingDB Entry DOI: 10.7270/Q2HD7W18
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+
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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+
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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+
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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+
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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+
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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
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50337878
PNG
((R)-1-(9-(2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydro...)
Show SMILES O[C@@H](CNCCCCCCCCCN1CCC(CC1)OC(=O)Nc1ccccc1-c1ccccc1)c1ccc(O)c2[nH]c(=O)ccc12 |r|
Show InChI InChI=1S/C38H48N4O5/c43-34-19-17-31(32-18-20-36(45)41-37(32)34)35(44)27-39-23-11-4-2-1-3-5-12-24-42-25-21-29(22-26-42)47-38(46)40-33-16-10-9-15-30(33)28-13-7-6-8-14-28/h6-10,13-20,29,35,39,43-44H,1-5,11-12,21-27H2,(H,40,46)(H,41,45)/t35-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]-N-methyl-scopolamine from human muscarinic M3 receptor after 6 hrs by cell based assay


Bioorg Med Chem Lett 21: 1354-8 (2011)

Checked by Author
Article DOI: 10.1016/j.bmcl.2011.01.043
BindingDB Entry DOI: 10.7270/Q2NC61HQ
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50118030
PNG
(4-(5-Cyclopropylaminomethyl-pyrazine-2-carbonyl)-3...)
Show SMILES CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)c2cnc(CNC3CC3)cn2)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H27N5O4S/c1-11(2)16-17-15(24(19(16)26)29(3,27)28)6-7-23(17)18(25)14-10-21-13(9-22-14)8-20-12-4-5-12/h9-12,15-17,20H,4-8H2,1-3H3/t15-,16+,17-/m1/s1
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0.0140n/an/an/an/an/an/an/an/a



GSK

Curated by ChEMBL


Assay Description
The compound was evaluated for its binding affinity towards human neutrophil elastase (HNE)


J Med Chem 45: 3878-90 (2002)


BindingDB Entry DOI: 10.7270/Q2HM596S
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50053850
PNG
(CHEMBL130506 | {1-[1-(2-Hydroxy-2-phenyl-ethylamin...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
Show InChI InChI=1S/C27H35N3O6/c1-4-21(24(32)26(34)28-16-23(31)20-13-9-6-10-14-20)29-25(33)22(15-18(2)3)30-27(35)36-17-19-11-7-5-8-12-19/h5-14,18,21-23,31H,4,15-17H2,1-3H3,(H,28,34)(H,29,33)(H,30,35)
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0.0150n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Cysteine protease Calpain 2


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50053809
PNG
(CHEMBL130114 | {3-Methyl-1-[1-(pyridin-2-ylmethyl)...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
Show InChI InChI=1S/C25H32N4O5/c1-4-20(22(30)24(32)27-15-19-12-8-9-13-26-19)28-23(31)21(14-17(2)3)29-25(33)34-16-18-10-6-5-7-11-18/h5-13,17,20-21H,4,14-16H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)
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0.0170n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Cysteine protease Calpain 2


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50053822
PNG
(CHEMBL132586 | {3-Methyl-1-[1-(pyridin-2-ylmethyl)...)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1ccccn1
Show InChI InChI=1S/C26H34N4O5/c1-4-10-21(23(31)25(33)28-16-20-13-8-9-14-27-20)29-24(32)22(15-18(2)3)30-26(34)35-17-19-11-6-5-7-12-19/h5-9,11-14,18,21-22H,4,10,15-17H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
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0.0190n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of the cysteine protease human Calpain 1


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042395
PNG
(CHEMBL117336 | [3-Methyl-1-(1-phenethylaminooxalyl...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C27H35N3O5/c1-4-22(24(31)26(33)28-16-15-20-11-7-5-8-12-20)29-25(32)23(17-19(2)3)30-27(34)35-18-21-13-9-6-10-14-21/h5-14,19,22-23H,4,15-18H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)
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0.0220n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Cysteine protease Calpain 2


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50053794
PNG
(CHEMBL335293 | {1-[1-(3,5-Dimethoxy-benzylaminooxa...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
Show InChI InChI=1S/C28H37N3O7/c1-6-23(25(32)27(34)29-16-20-13-21(36-4)15-22(14-20)37-5)30-26(33)24(12-18(2)3)31-28(35)38-17-19-10-8-7-9-11-19/h7-11,13-15,18,23-24H,6,12,16-17H2,1-5H3,(H,29,34)(H,30,33)(H,31,35)
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0.0220n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Cysteine protease Calpain 2


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50180036
PNG
((6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetra...)
Show SMILES CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1 |r,c:13|
Show InChI InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Displacement of [3H]CP-55940 from human recombinant CB2 receptor


J Med Chem 52: 369-78 (2009)


Article DOI: 10.1021/jm801044g
BindingDB Entry DOI: 10.7270/Q2VQ33M2
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50053793
PNG
((1-{1-Benzyl-2-oxo-2-[(quinolin-2-ylmethyl)-carbam...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCc1ccc2ccccc2n1
Show InChI InChI=1S/C34H36N4O5/c1-23(2)19-30(38-34(42)43-22-25-13-7-4-8-14-25)32(40)37-29(20-24-11-5-3-6-12-24)31(39)33(41)35-21-27-18-17-26-15-9-10-16-28(26)36-27/h3-18,23,29-30H,19-22H2,1-2H3,(H,35,41)(H,37,40)(H,38,42)
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0.0230n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Cysteine protease Calpain 2


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042411
PNG
(CHEMBL331850 | [1-(1-Benzyl-2-oxo-2-phenethylcarba...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)
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0.0240n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Cysteine protease Calpain 2


J Med Chem 39: 4089-98 (1996)


Article DOI: 10.1021/jm950541c
BindingDB Entry DOI: 10.7270/Q2TX3DGR
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM430
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
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0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM472
PNG
(5-tert-butyl-4-{[(6S)-4-hydroxy-6-[2-(4-hydroxyphe...)
Show SMILES CC(C)[C@]1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(OS(C)(=O)=O)cc2C(C)(C)C)C(=O)O1 |r|
Show InChI InChI=1S/C28H36O7S2/c1-17(2)28(13-12-19-8-10-20(29)11-9-19)16-22(30)25(26(31)34-28)36-24-14-18(3)23(35-37(7,32)33)15-21(24)27(4,5)6/h8-11,14-15,17,25,29H,12-13,16H2,1-7H3/t25?,28-/m0/s1
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0.0300n/an/an/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. Protease products were analyzed o...


J Med Chem 43: 843-58 (2000)


Article DOI: 10.1016/j.bmcl.2004.09.053
BindingDB Entry DOI: 10.7270/Q21N7Z9R
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM430
PNG
(3-[(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl...)
Show SMILES CC(C)C1(CCc2ccc(O)cc2)CC(=O)C(Sc2cc(C)c(O)cc2C(C)(C)C)C(=O)O1
Show InChI InChI=1S/C27H34O5S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24,28-29H,11-12,15H2,1-6H3
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0.0300 -62.5n/an/an/an/an/a6.237



Parke-Davis Pharmaceutical Research



Assay Description
For determination of IC50 values, HIV-1 protease was added to assay buffer containing inhibitor and the substrate (H-His-Lys-Ala-Arg-Val-Leu- (p-NO2)...


Bioorg Med Chem 7: 2775-800 (1999)


BindingDB Entry DOI: 10.7270/Q21C1V2B
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(RAT)
BDBM50450592
PNG
(CHEMBL558910)
Show SMILES OC(C(=O)O[C@H]1CN2CCC1CC2)(c1ccccc1)c1ccccc1 |r,wD:5.4,(8.38,-12.97,;7.3,-14.07,;8.63,-14.83,;8.64,-16.37,;9.97,-14.06,;11.3,-14.82,;11.3,-16.36,;12.63,-17.13,;13.96,-16.36,;13.96,-14.82,;12.63,-14.05,;13.05,-15.29,;12,-15.64,;5.97,-14.84,;4.63,-14.07,;3.3,-14.84,;3.31,-16.38,;4.65,-17.15,;5.98,-16.37,;7.29,-12.53,;8.62,-11.76,;8.62,-10.22,;7.28,-9.45,;5.95,-10.23,;5.96,-11.77,)|
Show InChI InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m0/s1
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Article
0.0300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.


Bioorg Med Chem Lett 7: 979-984 (1997)


Article DOI: 10.1016/S0960-894X(97)00143-1
BindingDB Entry DOI: 10.7270/Q2N29XFM
More data for this
Ligand-Target Pair
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