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Compile Data Set for Download or QSAR

Found 20534 hits with Last Name = 'su' 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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
CHEMBL
PC cid
PC sid
UniChem

Similars

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
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase


(Escherichia coli)
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
PDB

GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.00200n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate assessed as inhibition...


Bioorg Med Chem 23: 5326-33 (2015)


Article DOI: 10.1016/j.bmc.2015.07.059
BindingDB Entry DOI: 10.7270/Q2HX1FF5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450717
PNG
(CHEMBL317087)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1Br
Show InChI InChI=1S/C9H10BrClN2O/c10-8-3-7(4-13-9(8)11)14-5-6-1-2-12-6/h3-4,6,12H,1-2,5H2/t6-/m0/s1
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0.0150n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450726
PNG
(CHEMBL407258)
Show SMILES Brc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C9H11BrN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
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0.0210n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450734
PNG
(CHEMBL318869)
Show SMILES Clc1ncc(OC[C@@H]2CCN2)cc1-c1ccccc1
Show InChI InChI=1S/C15H15ClN2O/c16-15-14(11-4-2-1-3-5-11)8-13(9-18-15)19-10-12-6-7-17-12/h1-5,8-9,12,17H,6-7,10H2/t12-/m0/s1
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0.0220n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450710
PNG
(CHEMBL97555)
Show SMILES Clc1cc(OC[C@@H]2CCN2)cnc1Cl
Show InChI InChI=1S/C9H10Cl2N2O/c10-8-3-7(4-13-9(8)11)14-5-6-1-2-12-6/h3-4,6,12H,1-2,5H2/t6-/m0/s1
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0.0230n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450720
PNG
(CHEMBL94683)
Show SMILES N#Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C10H11N3O/c11-4-8-3-10(6-12-5-8)14-7-9-1-2-13-9/h3,5-6,9,13H,1-2,7H2/t9-/m0/s1
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0.0250n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Kappa-type opioid receptor (KOR)


(Mus musculus (Mouse))
BDBM50346951
PNG
(CHEMBL1795711 | CHEMBL1795714)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](Oc1c24)[C@@H](CC[C@@]35O)NC(=O)c1cccc(I)c1
Show InChI InChI=1S/C27H29IN2O4/c28-18-3-1-2-17(12-18)25(32)29-19-8-9-27(33)21-13-16-6-7-20(31)23-22(16)26(27,24(19)34-23)10-11-30(21)14-15-4-5-15/h1-3,6-7,12,15,19,21,24,31,33H,4-5,8-11,13-14H2,(H,29,32)/t19-,21-,24+,26+,27-/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



Memorial Sloan-Kettering Cancer Center

Curated by ChEMBL


Assay Description
Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membrane after 90 mins


J Med Chem 55: 6352-62 (2012)


Article DOI: 10.1021/jm300305c
BindingDB Entry DOI: 10.7270/Q2930V8C
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450713
PNG
(CHEMBL96837)
Show SMILES CCCc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C12H18N2O/c1-2-3-10-6-12(8-13-7-10)15-9-11-4-5-14-11/h6-8,11,14H,2-5,9H2,1H3/t11-/m0/s1
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0.0390n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450712
PNG
(CHEMBL96604)
Show SMILES CCOc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C11H16N2O2/c1-2-14-10-5-11(7-12-6-10)15-8-9-3-4-13-9/h5-7,9,13H,2-4,8H2,1H3/t9-/m0/s1
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0.0390n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50062641
PNG
(5-((R)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine |...)
Show SMILES Clc1ccc(OC[C@H]2CCN2)cn1
Show InChI InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50062639
PNG
(5-((S)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine |...)
Show SMILES Clc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
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0.0400n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450723
PNG
(CHEMBL95113)
Show SMILES Clc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C9H11ClN2O/c10-7-3-9(5-11-4-7)13-6-8-1-2-12-8/h3-5,8,12H,1-2,6H2/t8-/m0/s1
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0.0420n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50072110
PNG
(3-((S)-1-Azetidin-2-ylmethoxy)-5-phenyl-pyridine |...)
Show SMILES C(Oc1cncc(c1)-c1ccccc1)[C@@H]1CCN1
Show InChI InChI=1S/C15H16N2O/c1-2-4-12(5-3-1)13-8-15(10-16-9-13)18-11-14-6-7-17-14/h1-5,8-10,14,17H,6-7,11H2/t14-/m0/s1
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0.0460n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450728
PNG
(CHEMBL96431)
Show SMILES Cc1cncc(OC[C@@H]2CCN2)c1
Show InChI InChI=1S/C10H14N2O/c1-8-4-10(6-11-5-8)13-7-9-2-3-12-9/h4-6,9,12H,2-3,7H2,1H3/t9-/m0/s1
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0.0470n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase


(Escherichia coli)
BDBM22113
PNG
((3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-y...)
Show SMILES CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
Show InChI InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m1/s1
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0.0480n/an/an/an/an/an/an/an/a



Victoria University of Wellington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli MTAN expressed in Escherichia coli BL-21 DE3 using methylthioadenosine as substrate by xanthine oxidase co...


Bioorg Med Chem 23: 5326-33 (2015)


Article DOI: 10.1016/j.bmc.2015.07.059
BindingDB Entry DOI: 10.7270/Q2HX1FF5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50066788
PNG
((S)-3-(azetidin-2-ylmethoxy)-2-fluoropyridine | 3-...)
Show SMILES Fc1ncccc1OC[C@@H]1CCN1
Show InChI InChI=1S/C9H11FN2O/c10-9-8(2-1-4-12-9)13-6-7-3-5-11-7/h1-2,4,7,11H,3,5-6H2/t7-/m0/s1
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0.0480n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0500n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
n-AChR


(RAT)
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0500n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


BindingDB Entry DOI: 10.7270/Q237777N
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50049750
PNG
((S)-3-(azetidin-2-ylmethoxy)pyridine | 3-((S)-1-Az...)
Show SMILES C(Oc1cccnc1)[C@@H]1CCN1
Show InChI InChI=1S/C9H12N2O/c1-2-9(6-10-4-1)12-7-8-3-5-11-8/h1-2,4,6,8,11H,3,5,7H2/t8-/m0/s1
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0.0520n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450718
PNG
(CHEMBL94670)
Show SMILES Cc1ccc(OC[C@H]2CCN2)cn1
Show InChI InChI=1S/C10H14N2O/c1-8-2-3-10(6-12-8)13-7-9-4-5-11-9/h2-3,6,9,11H,4-5,7H2,1H3/t9-/m1/s1
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0.0530n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450729
PNG
(CHEMBL94877)
Show SMILES Cc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C10H14N2O/c1-8-2-3-10(6-12-8)13-7-9-4-5-11-9/h2-3,6,9,11H,4-5,7H2,1H3/t9-/m0/s1
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0.0570n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450719
PNG
(CHEMBL318121)
Show SMILES Fc1ccc(OC[C@@H]2CCN2)cn1
Show InChI InChI=1S/C9H11FN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m0/s1
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0.0570n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
Atrial natriuretic peptide receptor 3


(Homo sapiens (Human))
BDBM50091753
PNG
(CHEMBL405854 | H-Ser-Leu-Arg-Arg-Ser-Ser-cyclic(Cy...)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CSSC[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO
Show InChI InChI=1S/C127H203N45O39S3/c1-9-64(6)99-121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)60-213-214-61-90(171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173)120(208)162-80(45-66-21-12-10-13-22-66)103(191)147-50-93(181)146-51-95(183)152-71(25-16-37-141-123(131)132)105(193)160-77(36-42-212-8)110(198)165-83(49-98(186)187)115(203)159-75(111(199)172-99)29-20-41-145-127(139)140/h10-15,21-24,30-33,62-65,70-90,99,173-178H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85-,86-,87-,88-,89+,90+,99-/m0/s1
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0.0590n/an/an/an/an/an/an/an/a



AstraZeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of [125I]- ANP from the Atrial Natriuretic Peptide Clearance Receptor.


Bioorg Med Chem Lett 10: 1949-52 (2001)


Article DOI: 10.1016/s0960-894x(00)00387-5
BindingDB Entry DOI: 10.7270/Q2BK1BKQ
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))
BDBM50049757
PNG
(()-2-(6-Chloro-pyridin-3-yl)-7-aza-bicyclo[2.2.1]h...)
Show SMILES Clc1ccc(cn1)C1CC2CCC1N2
Show InChI InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2
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0.0600n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by PDSP Ki Database




Neuropharmacology 35: 725-34 (1996)


BindingDB Entry DOI: 10.7270/Q237777N
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)


Article DOI: 10.1016/s0960-894x(01)00488-7
BindingDB Entry DOI: 10.7270/Q2PV6JNV
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
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
Neuronal acetylcholine receptor protein alpha-4/beta-2 subunit


(Rattus norvegicus (Rat))
BDBM50450748
PNG
(CHEMBL446410)
Show SMILES Fc1ccc(OC[C@H]2CCN2)cn1
Show InChI InChI=1S/C9H11FN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
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0.0660n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 in rat brain using [3H]-cytisine as radioligand


Bioorg Med Chem Lett 8: 2797-802 (1999)


Article DOI: 10.1016/s0960-894x(98)00504-6
BindingDB Entry DOI: 10.7270/Q23J3FGV
More data for this
Ligand-Target Pair
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