Found 4 hits Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Tyrosine-protein phosphatase non-receptor type 1
(321/321 = 100%)†
(Homo sapiens (Human)) | BDBM50132461
(2-(4-{2-tert-Butoxycarbonylamino-2-[4-(3-hydroxy-2...)Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)OC(C)(C)C Show InChI InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
PubMed
| 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of Protein-tyrosine phosphatase 1B (PTP1B) |
Bioorg Med Chem Lett 13: 3129-32 (2003)
BindingDB Entry DOI: 10.7270/Q24B30QV |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Tyrosine-protein phosphatase non-receptor type 1
(321/321 = 100%)†
(Homo sapiens (Human)) | BDBM50414103
(CHEMBL557758)Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
| 3.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PTP1B (unknown origin) |
Citation and Details
Article DOI: 10.1007/s00044-010-9365-7
BindingDB Entry DOI: 10.7270/Q25D8VRJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein phosphatase non-receptor type 1
(321/321 = 100%)†
(Homo sapiens (Human)) | BDBM50414103
(CHEMBL557758)Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
| 3.24E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of PTP1B (unknown origin) |
Citation and Details
Article DOI: 10.1007/s00044-010-9365-7
BindingDB Entry DOI: 10.7270/Q25D8VRJ |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein phosphatase non-receptor type 1
(321/321 = 100%)†
(Homo sapiens (Human)) | BDBM50414103
(CHEMBL557758)Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(O)=O)cc1)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| MMDB
PDB
Article
PubMed
| 3.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Abbott Laboratories
Curated by ChEMBL
| Assay Description
Inhibition of PTP1B |
J Med Chem 52: 3159-65 (2009)
Article DOI: 10.1021/jm801444x
BindingDB Entry DOI: 10.7270/Q2FF3TM8 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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