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BDBM51889 MLS000562859::SMR000391152::YW-SI::cid_16745385

InChI string: InChI=1S/C51H69N17O7.ClH/c1-4-23-73-25-27-75-28-26-74-24-14-54-49-56-50(58-51(57-49)66-21-17-64(18-22-66)48(72)46(35(3)5-2)68-33-44(60-62-68)41(53)34-69)65-19-15-63(16-20-65)47(71)45(31-38-30-37-8-6-7-9-42(37)55-38)67-32-43(59-61-67)40(52)29-36-10-12-39(70)13-11-36;/h1,6-13,30,32-33,35,40-41,45-46,55,69-70H,5,14-29,31,34,52-53H2,2-3H3,(H,54,56,57,58);1H/t35-,40-,41-,45-,46-;/m0./s1

SMILES: Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)[C@H](Cc1cc2ccccc2[nH]1)n1cc(nn1)[C@@H](N)Cc1ccc(O)cc1)n1cc(nn1)[C@@H](N)CO

InChI Key: InChIKey=YVNOKALWIASDOB-IDFACICISA-N

Data: 2 EC50

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 2 hits for monomerid = 51889   
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
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM51889
PNG
(MLS000562859 | SMR000391152 | YW-SI | cid_16745385)
Show SMILES Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)[C@H](Cc1cc2ccccc2[nH]1)n1cc(nn1)[C@@H](N)Cc1ccc(O)cc1)n1cc(nn1)[C@@H](N)CO
Show InChI InChI=1S/C51H69N17O7.ClH/c1-4-23-73-25-27-75-28-26-74-24-14-54-49-56-50(58-51(57-49)66-21-17-64(18-22-66)48(72)46(35(3)5-2)68-33-44(60-62-68)41(53)34-69)65-19-15-63(16-20-65)47(71)45(31-38-30-37-8-6-7-9-42(37)55-38)67-32-43(59-61-67)40(52)29-36-10-12-39(70)13-11-36;/h1,6-13,30,32-33,35,40-41,45-46,55,69-70H,5,14-29,31,34,52-53H2,2-3H3,(H,54,56,57,58);1H/t35-,40-,41-,45-,46-;/m0./s1
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n/an/an/an/a 520n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM51889
PNG
(MLS000562859 | SMR000391152 | YW-SI | cid_16745385)
Show SMILES Cl.CC[C@H](C)[C@@H](C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)[C@H](Cc1cc2ccccc2[nH]1)n1cc(nn1)[C@@H](N)Cc1ccc(O)cc1)n1cc(nn1)[C@@H](N)CO
Show InChI InChI=1S/C51H69N17O7.ClH/c1-4-23-73-25-27-75-28-26-74-24-14-54-49-56-50(58-51(57-49)66-21-17-64(18-22-66)48(72)46(35(3)5-2)68-33-44(60-62-68)41(53)34-69)65-19-15-63(16-20-65)47(71)45(31-38-30-37-8-6-7-9-42(37)55-38)67-32-43(59-61-67)40(52)29-36-10-12-39(70)13-11-36;/h1,6-13,30,32-33,35,40-41,45-46,55,69-70H,5,14-29,31,34,52-53H2,2-3H3,(H,54,56,57,58);1H/t35-,40-,41-,45-,46-;/m0./s1
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PCBioAssay
n/an/an/an/a 620n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair