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BDBM50098803 CHEMBL3329937

SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1[C@@H](CSC1(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key: InChIKey=IAKXGAYNOUKZGD-DBGBRWPNNA-N

Data: 2 Kd

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   Substructure
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50098803   
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))
BDBM50098803
PNG
(CHEMBL3329937)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1[C@@H](CSC1(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/C70H110N18O20S/c1-14-35(3)51(62(102)83-53(37(5)89)61(101)74-31-48(91)88-46(32-109-70(88,12)13)60(100)79-42(26-38-29-72-33-75-38)57(97)77-40(20-22-49(92)93)56(96)78-41(67(107)108)21-23-50(94)95)81-65(105)55(69(9,10)11)85-63(103)52(36(4)15-2)82-64(104)54(68(6,7)8)84-59(99)45-19-17-25-87(45)66(106)43(27-39-30-73-34-76-39)80-58(98)44-18-16-24-86(44)47(90)28-71/h29-30,33-37,40-46,51-55,89H,14-28,31-32,71H2,1-13H3,(H,72,75)(H,73,76)(H,74,101)(H,77,97)(H,78,96)(H,79,100)(H,80,98)(H,81,105)(H,82,104)(H,83,102)(H,84,99)(H,85,103)(H,92,93)(H,94,95)(H,107,108)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,51-,52-,53-,54+,55+/s2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 9.00E+3n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to PTP1B (unknown origin)


J Med Chem 57: 7792-7 (2014)


Article DOI: 10.1021/jm500743t
BindingDB Entry DOI: 10.7270/Q21G0P1G
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1C


(Homo sapiens (Human))
BDBM50098803
PNG
(CHEMBL3329937)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1[C@@H](CSC1(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/C70H110N18O20S/c1-14-35(3)51(62(102)83-53(37(5)89)61(101)74-31-48(91)88-46(32-109-70(88,12)13)60(100)79-42(26-38-29-72-33-75-38)57(97)77-40(20-22-49(92)93)56(96)78-41(67(107)108)21-23-50(94)95)81-65(105)55(69(9,10)11)85-63(103)52(36(4)15-2)82-64(104)54(68(6,7)8)84-59(99)45-19-17-25-87(45)66(106)43(27-39-30-73-34-76-39)80-58(98)44-18-16-24-86(44)47(90)28-71/h29-30,33-37,40-46,51-55,89H,14-28,31-32,71H2,1-13H3,(H,72,75)(H,73,76)(H,74,101)(H,77,97)(H,78,96)(H,79,100)(H,80,98)(H,81,105)(H,82,104)(H,83,102)(H,84,99)(H,85,103)(H,92,93)(H,94,95)(H,107,108)/t35-,36-,37+,40-,41-,42-,43-,44-,45-,46-,51-,52-,53-,54+,55+/s2
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a>1.50E+4n/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Binding affinity to SHP1 (unknown origin)


J Med Chem 57: 7792-7 (2014)


Article DOI: 10.1021/jm500743t
BindingDB Entry DOI: 10.7270/Q21G0P1G
More data for this
Ligand-Target Pair