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BDBM50308850 2-(4-((S)-2-(tert-butoxycarbonylamino)-3-(4-(3-hydroxy-2-(methoxycarbonyl)phenoxy)butylamino)-3-oxopropyl)phenoxy)-3-(cyclopropylamino)-3-oxopropanoic acid::CHEMBL590236

SMILES: COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(=O)NC2CC2)cc1)NC(=O)OC(C)(C)C

InChI Key: InChIKey=DMGOTRJCWDJSQX-CHQVSRGASA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50308850   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50308850
PNG
(2-(4-((S)-2-(tert-butoxycarbonylamino)-3-(4-(3-hyd...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(=O)NC2CC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/t22-,26?/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
8.40E+3n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of PTP1B


J Med Chem 53: 2333-44 (2010)


Article DOI: 10.1021/jm901090b
BindingDB Entry DOI: 10.7270/Q28P60MB
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50308850
PNG
(2-(4-((S)-2-(tert-butoxycarbonylamino)-3-(4-(3-hyd...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(=O)NC2CC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/t22-,26?/m0/s1
PDB
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Similars

Article
8.40E+3n/an/an/an/an/an/an/an/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
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50308850
PNG
(2-(4-((S)-2-(tert-butoxycarbonylamino)-3-(4-(3-hyd...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(=O)NC2CC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/t22-,26?/m0/s1
PDB
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NCI pathway
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Similars

Article
8.51E+3n/an/an/an/an/an/an/an/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
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50308850
PNG
(2-(4-((S)-2-(tert-butoxycarbonylamino)-3-(4-(3-hyd...)
Show SMILES COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(OC(C(O)=O)C(=O)NC2CC2)cc1)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/t22-,26?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>2.00E+5n/an/an/an/an/an/an/an/a



Incyte Corporation

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


J Med Chem 53: 2333-44 (2010)


Article DOI: 10.1021/jm901090b
BindingDB Entry DOI: 10.7270/Q28P60MB
More data for this
Ligand-Target Pair