BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 950 hits with Last Name = 'kim' and Initial = 'p'   
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
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20287
PNG
(2-[(4-tert-butylphenyl)methyl]-3-({[(3-fluoro-4-me...)
Show SMILES CC(C)(C)C(=O)OCC(CNC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C28H40FN3O4S2/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-25(33)28(4,5)6)17-31-26(37)30-16-20-10-13-24(23(29)15-20)32-38(7,34)35/h8-13,15,21,32H,14,16-18H2,1-7H3,(H2,30,31,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
23n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50130542
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(CNC(=S)NCc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H37N3O4S2/c1-18-7-8-21(13-19(18)2)14-22(17-33-24(30)26(3,4)5)16-28-25(34)27-15-20-9-11-23(12-10-20)29-35(6,31)32/h7-13,22,29H,14-17H2,1-6H3,(H2,27,28,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
29n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Agonist effect on 45 [Ca2+] influx in vanilloid receptor expressing CHO cells relative to maximal capsaicin (300 nM) response, weak effect at 30 nM


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50130548
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
Show InChI InChI=1S/C27H39N3O5S2/c1-18-8-9-20(12-19(18)2)13-22(17-35-25(31)27(3,4)5)16-29-26(36)28-15-21-10-11-23(24(14-21)34-6)30-37(7,32)33/h8-12,14,22,30H,13,15-17H2,1-7H3,(H2,28,29,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
49n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20293
PNG
(2-[(3,4-dimethylphenyl)methyl]-3-({[(3-fluoro-4-me...)
Show SMILES Cc1ccc(CC(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H36FN3O4S2/c1-17-7-8-19(11-18(17)2)12-21(16-34-24(31)26(3,4)5)15-29-25(35)28-14-20-9-10-23(22(27)13-20)30-36(6,32)33/h7-11,13,21,30H,12,14-16H2,1-6H3,(H2,28,29,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
54n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20288
PNG
(2-[(4-tert-butylphenyl)methyl]-3-[1-(3-fluoro-4-me...)
Show SMILES CC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C28H39FN2O5S/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-36-26(33)28(4,5)6)17-30-25(32)16-20-10-13-24(23(29)15-20)31-37(7,34)35/h8-13,15,21,31H,14,16-18H2,1-7H3,(H,30,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
74n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM20294
PNG
(2-[(3,4-dimethylphenyl)methyl]-3-[1-(3-fluoro-4-me...)
Show SMILES Cc1ccc(CC(CNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H35FN2O5S/c1-17-7-8-19(11-18(17)2)12-21(16-34-25(31)26(3,4)5)15-28-24(30)14-20-9-10-23(22(27)13-20)29-35(6,32)33/h7-11,13,21,29H,12,14-16H2,1-6H3,(H,28,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
157n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144674
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES COc1cc(COC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
Show InChI InChI=1S/C27H38N2O6S2/c1-18-8-9-20(12-19(18)2)13-22(17-34-25(30)27(3,4)5)15-28-26(36)35-16-21-10-11-23(24(14-21)33-6)29-37(7,31)32/h8-12,14,22,29H,13,15-17H2,1-7H3,(H,28,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
199n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144667
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(CNC(=S)OCc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H35FN2O5S2/c1-17-7-8-19(11-18(17)2)12-21(16-33-24(30)26(3,4)5)14-28-25(35)34-15-20-9-10-23(22(27)13-20)29-36(6,31)32/h7-11,13,21,29H,12,14-16H2,1-6H3,(H,28,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
210n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144665
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)C(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
Show InChI InChI=1S/C26H36FN3O5S2/c1-17-7-8-19(11-18(17)2)12-21(16-35-24(31)26(3,4)5)15-30(32)25(36)28-14-20-9-10-23(22(27)13-20)29-37(6,33)34/h7-11,13,21,29,32H,12,14-16H2,1-6H3,(H,28,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
212n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144666
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)C(=S)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1C
Show InChI InChI=1S/C26H36ClN3O5S2/c1-17-7-8-19(11-18(17)2)12-20(16-35-24(31)26(3,4)5)15-30(32)25(36)28-14-21-9-10-22(13-23(21)27)29-37(6,33)34/h7-11,13,20,29,32H,12,14-16H2,1-6H3,(H,28,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
220n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144669
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(CNC(=S)OCc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H36N2O5S2/c1-18-7-8-21(13-19(18)2)14-22(17-32-24(29)26(3,4)5)15-27-25(34)33-16-20-9-11-23(12-10-20)28-35(6,30)31/h7-13,22,28H,14-17H2,1-6H3,(H,27,34)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
336n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144662
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES COc1cc(CNC(=S)N(O)CC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
Show InChI InChI=1S/C27H39N3O6S2/c1-18-8-9-20(12-19(18)2)13-22(17-36-25(31)27(3,4)5)16-30(32)26(37)28-15-21-10-11-23(24(14-21)35-6)29-38(7,33)34/h8-12,14,22,29,32H,13,15-17H2,1-7H3,(H,28,37)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
396n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144668
PNG
(2,2-Dimethyl-propionic acid 2-(4-tert-butyl-benzyl...)
Show SMILES CC(C)(C)C(=O)OCC(CN(O)C(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C28H40FN3O5S2/c1-27(2,3)22-11-8-19(9-12-22)14-21(18-37-25(33)28(4,5)6)17-32(34)26(38)30-16-20-10-13-24(23(29)15-20)31-39(7,35)36/h8-13,15,21,31,34H,14,16-18H2,1-7H3,(H,30,38)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
405n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid recptor expressing CHO cells


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144675
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
Show InChI InChI=1S/C27H38N2O6S/c1-18-8-9-20(12-19(18)2)13-22(17-35-26(31)27(3,4)5)16-28-25(30)15-21-10-11-23(24(14-21)34-6)29-36(7,32)33/h8-12,14,22,29H,13,15-17H2,1-7H3,(H,28,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
430n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid recptor expressing CHO cells


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93049
PNG
(TLM analog, 6)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)C1=O
Show InChI InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,7H,1H2,2-3H3/b6-5+/t7?,11-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
460n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144676
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H37N3O5S2/c1-18-7-8-21(13-19(18)2)14-22(17-34-24(30)26(3,4)5)15-27-25(35)29(31)16-20-9-11-23(12-10-20)28-36(6,32)33/h7-13,22,28,31H,14-17H2,1-6H3,(H,27,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
481n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144671
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(CNC(=O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H36N2O5S/c1-18-7-8-21(13-19(18)2)14-22(17-33-25(30)26(3,4)5)16-27-24(29)15-20-9-11-23(12-10-20)28-34(6,31)32/h7-13,22,28H,14-17H2,1-6H3,(H,27,29)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
500n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid recptor expressing CHO cells


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144672
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H36FN3O5S2/c1-17-7-8-19(11-18(17)2)12-21(16-35-24(31)26(3,4)5)14-28-25(36)30(32)15-20-9-10-23(22(27)13-20)29-37(6,33)34/h7-11,13,21,29,32H,12,14-16H2,1-6H3,(H,28,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
546n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144673
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)C(=S)NCc2ccc(NS(C)(=O)=O)cc2F)cc1C
Show InChI InChI=1S/C26H36FN3O5S2/c1-17-7-8-19(11-18(17)2)12-20(16-35-24(31)26(3,4)5)15-30(32)25(36)28-14-21-9-10-22(13-23(21)27)29-37(6,33)34/h7-11,13,20,29,32H,12,14-16H2,1-6H3,(H,28,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
620n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93048
PNG
(TLM analog, 5)
Show SMILES CC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
900n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144663
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)C(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1C
Show InChI InChI=1S/C26H37N3O5S2/c1-18-7-8-21(13-19(18)2)14-22(17-34-24(30)26(3,4)5)16-29(31)25(35)27-15-20-9-11-23(12-10-20)28-36(6,32)33/h7-13,22,28,31H,14-17H2,1-6H3,(H,27,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.04E+3n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
1.90E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vanilloid receptor


(Rattus norvegicus (rat))
BDBM50144664
PNG
(2,2-Dimethyl-propionic acid 2-(3,4-dimethyl-benzyl...)
Show SMILES Cc1ccc(CC(COC(=O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
Show InChI InChI=1S/C26H35NO6S/c1-18-7-8-21(13-19(18)2)14-22(17-33-25(29)26(3,4)5)16-32-24(28)15-20-9-11-23(12-10-20)27-34(6,30)31/h7-13,22,27H,14-17H2,1-6H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.98E+3n/an/an/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]-RTX displacement.


Bioorg Med Chem Lett 14: 2291-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.002
BindingDB Entry DOI: 10.7270/Q2TT4QCG
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93046
PNG
(TLM analog, 3)
Show SMILES CCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,9H,1,6H2,2-4H3/b8-7+/t9?,12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.10E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93054
PNG
(TLM analog, 11)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)CCCCc2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C27H28O3S/c1-4-19(2)18-27(3)25(29)24(26(30)31-27)23(28)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,24H,1,8-10,13H2,2-3H3/b19-18+/t24?,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.00E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93048
PNG
(TLM analog, 5)
Show SMILES CC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O3S/c1-5-7(2)6-12(4)10(14)9(8(3)13)11(15)16-12/h5-6,9H,1H2,2-4H3/b7-6+/t9?,12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
8.20E+3n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93049
PNG
(TLM analog, 6)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)C(F)(F)F)C1=O
Show InChI InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,7H,1H2,2-3H3/b6-5+/t7?,11-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.21E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93059
PNG
(TLM analog, 16)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C26H28O2S/c1-4-19(2)18-26(3)24(27)23(25(28)29-26)13-9-8-10-20-14-16-22(17-15-20)21-11-6-5-7-12-21/h4-7,11-12,14-18,23H,1,8-10,13H2,2-3H3/b19-18+/t23?,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.38E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93047
PNG
(TLM analog, 4)
Show SMILES CCCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,10H,2,5,7H2,1,3-4H3/b9-8+/t10?,13-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93051
PNG
(TLM analog, 8)
Show SMILES COC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H14O4S/c1-5-7(2)6-12(3)9(13)8(10(14)16-4)11(15)17-12/h5-6,8H,1H2,2-4H3/b7-6+/t8?,12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
2.19E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366979
PNG
(PYRIDOXAL)
Show SMILES Cc1ncc(CO)c(C=O)c1O
Show InChI InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEBI
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
3.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


Article DOI: 10.1021/jm00177a018
BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93060
PNG
(TLM analog, 17)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCn2cc(CNC(=O)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3)nn2)C1=O
Show InChI InChI=1S/C30H32FN5O5S2/c1-4-20(2)17-30(3)27(37)26(29(39)42-30)7-5-6-16-36-19-24(33-35-36)18-32-28(38)21-8-12-23(13-9-21)34-43(40,41)25-14-10-22(31)11-15-25/h4,8-15,17,19,26,34H,1,5-7,16,18H2,2-3H3,(H,32,38)/b20-17+/t26?,30-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
3.20E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93045
PNG
(TLM analog, 2)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)CC1=O
Show InChI InChI=1S/C10H12O2S/c1-4-7(2)6-10(3)8(11)5-9(12)13-10/h4,6H,1,5H2,2-3H3/b7-6+/t10-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
4.69E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93050
PNG
(TLM analog, 7)
Show SMILES CCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C14H18O3S/c1-5-7-10(15)11-12(16)14(4,18-13(11)17)8-9(3)6-2/h6,8,11H,2,5,7H2,1,3-4H3/b9-8+/t11?,14-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.52E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93057
PNG
(TLM analog, 14)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C20H23FO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
6.90E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93058
PNG
(TLM analog, 15)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCCCc2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C20H23ClO2S/c1-4-14(2)13-20(3)18(22)17(19(23)24-20)8-6-5-7-15-9-11-16(21)12-10-15/h4,9-13,17H,1,5-8H2,2-3H3/b14-13+/t17?,20-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
7.74E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93056
PNG
(TLM analog, 13)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(C)cc2)C1=O
Show InChI InChI=1S/C19H22O2S/c1-5-13(2)12-19(4)17(20)16(18(21)22-19)11-10-15-8-6-14(3)7-9-15/h5-9,12,16H,1,10-11H2,2-4H3/b13-12+/t16?,19-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
9.28E+4n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366978
PNG
(CHEMBL103375)
Show SMILES CCOP(=O)(CCC=O)c1ccccc1
Show InChI InChI=1S/C11H15O3P/c1-2-14-15(13,10-6-9-12)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
1.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


Article DOI: 10.1021/jm00177a018
BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93053
PNG
(TLM analog, 10)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(C(=O)c2ccccc2C(O)=O)C1=O
Show InChI InChI=1S/C18H16O5S/c1-4-10(2)9-18(3)15(20)13(17(23)24-18)14(19)11-7-5-6-8-12(11)16(21)22/h4-9,13H,1H2,2-3H3,(H,21,22)/b10-9+/t13?,18-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
1.02E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93052
PNG
(TLM analog, 9)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C26H42O3S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-22(27)23-24(28)26(4,30-25(23)29)20-21(3)6-2/h6,20,23H,2,5,7-19H2,1,3-4H3/b21-20+/t23?,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.05E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM50241313
PNG
((5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1...)
Show SMILES CC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,8H,1H2,2-4H3/b7-6+/t8?,11-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
1.75E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366982
PNG
(CHEMBL316980)
Show SMILES CCOP(=O)(CCC=O)OCC
Show InChI InChI=1S/C7H15O4P/c1-3-10-12(9,11-4-2)7-5-6-8/h6H,3-5,7H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
KEGG
PC cid
PC sid
UniChem
Article
PubMed
2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


Article DOI: 10.1021/jm00177a018
BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366976
PNG
(CHEMBL102691)
Show SMILES CCOC(CCP(=O)(OCC)OCC)OCC
Show InChI InChI=1S/C11H25O5P/c1-5-13-11(14-6-2)9-10-17(12,15-7-3)16-8-4/h11H,5-10H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


Article DOI: 10.1021/jm00177a018
BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366980
PNG
(CHEMBL318466)
Show SMILES CCOC(CCP(=O)(OCC)c1ccccc1)OCC
Show InChI InChI=1S/C15H25O4P/c1-4-17-15(18-5-2)12-13-20(16,19-6-3)14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


Article DOI: 10.1021/jm00177a018
BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366977
PNG
(CHEMBL103253)
Show SMILES CCOP(=O)(CC=O)OCC
Show InChI InChI=1S/C6H13O4P/c1-3-9-11(8,6-5-7)10-4-2/h5H,3-4,6H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
3.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


Article DOI: 10.1021/jm00177a018
BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93047
PNG
(TLM analog, 4)
Show SMILES CCCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C13H18O2S/c1-5-7-10-11(14)13(4,16-12(10)15)8-9(3)6-2/h6,8,10H,2,5,7H2,1,3-4H3/b9-8+/t10?,13-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.05E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93046
PNG
(TLM analog, 3)
Show SMILES CCC1C(=O)S[C@](C)(\C=C(/C)C=C)C1=O
Show InChI InChI=1S/C12H16O2S/c1-5-8(3)7-12(4)10(13)9(6-2)11(14)15-12/h5,7,9H,1,6H2,2-4H3/b8-7+/t9?,12-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
MMDB
PC cid
PC sid
UniChem

Similars

Article
PubMed
3.57E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Beta-ketoacyl-ACP synthase (KasA) C171Q


(Mycobacterium tuberculosis)
BDBM93055
PNG
(TLM analog, 12)
Show SMILES C\C(C=C)=C/[C@@]1(C)SC(=O)C(CCc2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C18H19ClO2S/c1-4-12(2)11-18(3)16(20)15(17(21)22-18)10-7-13-5-8-14(19)9-6-13/h4-6,8-9,11,15H,1,7,10H2,2-3H3/b12-11+/t15?,18-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
>4.00E+5n/an/an/an/an/an/a8.5n/a



Institute for Chemical Biology & Drug Discovery



Assay Description
Binding of TLM and the TLM analogs to KasA was quantified by monitoring changes in the intrinsic tryptophan fluroescence of the enzyme using 280-nm e...


J Biol Chem 288: 6045-52 (2013)


Article DOI: 10.1074/jbc.M112.414516
BindingDB Entry DOI: 10.7270/Q2KP80S4
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366981
PNG
(CHEMBL318547)
Show SMILES CCOC(CP(=O)(OCC)c1ccccc1)OCC
Show InChI InChI=1S/C14H23O4P/c1-4-16-14(17-5-2)12-19(15,18-6-3)13-10-8-7-9-11-13/h7-11,14H,4-6,12H2,1-3H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
4.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


Article DOI: 10.1021/jm00177a018
BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Aldehyde oxidase


(Homo sapiens (Human))
BDBM50366975
PNG
(CHEMBL105079)
Show SMILES CCOC(CP(=O)(OCC)OCC)OCC
Show InChI InChI=1S/C10H23O5P/c1-5-12-10(13-6-2)9-16(11,14-7-3)15-8-4/h10H,5-9H2,1-4H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
1.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)


J Med Chem 23: 300-4 (1980)


Article DOI: 10.1021/jm00177a018
BindingDB Entry DOI: 10.7270/Q27D2VP0
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 950 total )  |  Next  |  Last  >>
Jump to: