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BDBM13814 ({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid::benzotriazole phenyldifluoromethylphosphonic acid compound 1

SMILES: COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12

InChI Key: InChIKey=GWWTUJWRRCTCSI-JXMROGBWNA-N

Data: 8 IC50

PDB links: 2 PDB IDs match this monomer.

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 8 hits for monomerid = 13814   
Target
(Institution)
LigandTarget
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
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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

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AffyNet 
Article
PubMed
n/an/a 87n/an/an/an/a6.322



Merck Frosst Center for Therapeutic Research



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B) Mutant (V113I)


(Homo sapiens (human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
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PDB
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PDB
Article
PubMed
n/an/a 39n/an/an/an/a6.322



Merck Frosst Center for Therapeutic Research



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B) Mutant (M114V)


(Homo sapiens (human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
PDB
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PC sid
PDB
UniChem

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AffyNet 
PDB
Article
PubMed
n/an/a 45n/an/an/an/a6.322



Merck Frosst Center for Therapeutic Research



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B)


(Homo sapiens (human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
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PDB
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AffyNet 
PDB
Article
PubMed
n/an/a 39n/an/an/an/a6.322



Merck Frosst Center for Therapeutic Research



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B) Mutant (L119V)


(Homo sapiens (human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
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PDB
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PDB
Article
PubMed
n/an/a 142n/an/an/an/a6.322



Merck Frosst Center for Therapeutic Research



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
T-Cell Protein-Tyrosine Phosphatase (TCPTP) Mutant (V121L)


(Homo sapiens (human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
PDB
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GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 24n/an/an/an/a6.322



Merck Frosst Center for Therapeutic Research



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
Protein-Tyrosine Phosphatase 1B (PTP1B) Mutant (G117E)


(Homo sapiens (human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
PDB
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GoogleScholar
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PDB
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PDB
Article
PubMed
n/an/a 32n/an/an/an/a6.322



Merck Frosst Center for Therapeutic Research



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-Tyrosine Phosphatase 1B (PTP1B) Mutant (V113L/M114V)


(Homo sapiens (human))
BDBM13814
PNG
(({4-[(4E)-2-(1H-1,2,3-benzotriazol-1-yl)-2-[4-(met...)
Show SMILES COC(=O)c1ccc(cc1)C(C\C=C\c1ccccc1)(Cc1ccc(cc1)C(F)(F)P(O)(O)=O)n1nnc2ccccc12
Show InChI InChI=1/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 29n/an/an/an/a6.322



Merck Frosst Center for Therapeutic Research



Assay Description
Hydrolysis of substrate FDP was monitored continuously on a Cytofluor microplate reader with excitation and emission wavelengths set at 440 and 515 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)