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SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

InChI Key: InChIKey=MGRFYASROPCVOS-ZSZODMRBSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50518207   
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
Tyrosine-protein phosphatase non-receptor type 1


(Homo sapiens (Human))		BDBM50518207
PNG
(CHEMBL4446033)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r|
Show InChI InChI=1S/C82H127N23O22/c1-11-42(6)65(78(125)92-40-61(108)95-59(38-64(113)114)76(123)100-54(28-31-62(109)110)72(119)101-56(68(84)115)36-47-21-15-14-16-22-47)104-74(121)52(26-20-34-90-82(87)88)97-70(117)51(25-19-33-89-81(85)86)98-75(122)57(35-41(4)5)102-73(120)55(29-32-63(111)112)99-71(118)53(27-30-60(83)107)96-69(116)45(9)93-79(126)67(44(8)13-3)105-77(124)58(37-48-39-91-50-24-18-17-23-49(48)50)103-80(127)66(43(7)12-2)94-46(10)106/h14-18,21-24,39,41-45,51-59,65-67,91H,11-13,19-20,25-38,40H2,1-10H3,(H2,83,107)(H2,84,115)(H,92,125)(H,93,126)(H,94,106)(H,95,108)(H,96,116)(H,97,117)(H,98,122)(H,99,118)(H,100,123)(H,101,119)(H,102,120)(H,103,127)(H,104,121)(H,105,124)(H,109,110)(H,111,112)(H,113,114)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45-,51-,52-,53-,54-,55-,56-,57-,58-,59-,65-,66-,67-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 128n/an/an/an/an/a



Ocean University of China

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal poly histidine-tagged PTP1B (Glu2 to Asn321 residues) expressed in Escherichia coli by surface plasm...

Bioorg Med Chem Lett 29: 244-247 (2019)


Article DOI: 10.1016/j.bmcl.2018.11.047
More data for this
Ligand-Target Pair