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BDBM51864 IW-IW::MLS000562565::SMR000391068::cid_16196557

InChI string: InChI=1S/C56H76N18O5.ClH/c1-6-26-77-28-30-79-31-29-78-27-17-59-54-62-55(71-22-18-69(19-23-71)52(75)48(34-42-32-40-13-9-11-15-44(40)60-42)73-36-46(65-67-73)50(57)38(4)7-2)64-56(63-54)72-24-20-70(21-25-72)53(76)49(35-43-33-41-14-10-12-16-45(41)61-43)74-37-47(66-68-74)51(58)39(5)8-3;/h1,9-16,32-33,36-39,48-51,60-61H,7-8,17-31,34-35,57-58H2,2-5H3,(H,59,62,63,64);1H

SMILES: Cl.CCC(C)C(N)c1cn(nn1)C(Cc1cc2ccccc2[nH]1)C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)C(Cc1cc2ccccc2[nH]1)n1cc(nn1)C(N)C(C)CC

InChI Key: InChIKey=WOQGYPLONGAFSC-UHFFFAOYSA-N

Data: 2 IC50  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 4 hits for monomerid = 51864   
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)
BDBM51864
PNG
(IW-IW | MLS000562565 | SMR000391068 | cid_16196557)
Show SMILES Cl.CCC(C)C(N)c1cn(nn1)C(Cc1cc2ccccc2[nH]1)C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)C(Cc1cc2ccccc2[nH]1)n1cc(nn1)C(N)C(C)CC
Show InChI InChI=1S/C56H76N18O5.ClH/c1-6-26-77-28-30-79-31-29-78-27-17-59-54-62-55(71-22-18-69(19-23-71)52(75)48(34-42-32-40-13-9-11-15-44(40)60-42)73-36-46(65-67-73)50(57)38(4)7-2)64-56(63-54)72-24-20-70(21-25-72)53(76)49(35-43-33-41-14-10-12-16-45(41)61-43)74-37-47(66-68-74)51(58)39(5)8-3;/h1,9-16,32-33,36-39,48-51,60-61H,7-8,17-31,34-35,57-58H2,2-5H3,(H,59,62,63,64);1H
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n/an/an/an/a 1.75E+3n/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
neutrophil cytosolic factor 1


(Homo sapiens)
BDBM51864
PNG
(IW-IW | MLS000562565 | SMR000391068 | cid_16196557)
Show SMILES Cl.CCC(C)C(N)c1cn(nn1)C(Cc1cc2ccccc2[nH]1)C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)C(Cc1cc2ccccc2[nH]1)n1cc(nn1)C(N)C(C)CC
Show InChI InChI=1S/C56H76N18O5.ClH/c1-6-26-77-28-30-79-31-29-78-27-17-59-54-62-55(71-22-18-69(19-23-71)52(75)48(34-42-32-40-13-9-11-15-44(40)60-42)73-36-46(65-67-73)50(57)38(4)7-2)64-56(63-54)72-24-20-70(21-25-72)53(76)49(35-43-33-41-14-10-12-16-45(41)61-43)74-37-47(66-68-74)51(58)39(5)8-3;/h1,9-16,32-33,36-39,48-51,60-61H,7-8,17-31,34-35,57-58H2,2-5H3,(H,59,62,63,64);1H
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n/an/a 2.93E+4n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Susan Smith, Emory Univers...


PubChem Bioassay (2008)

More data for this
Ligand-Target Pair
Zinc aminopeptidase


(Plasmodium falciparum (isolate FcB1 / Columbia))
BDBM51864
PNG
(IW-IW | MLS000562565 | SMR000391068 | cid_16196557)
Show SMILES Cl.CCC(C)C(N)c1cn(nn1)C(Cc1cc2ccccc2[nH]1)C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)C(Cc1cc2ccccc2[nH]1)n1cc(nn1)C(N)C(C)CC
Show InChI InChI=1S/C56H76N18O5.ClH/c1-6-26-77-28-30-79-31-29-78-27-17-59-54-62-55(71-22-18-69(19-23-71)52(75)48(34-42-32-40-13-9-11-15-44(40)60-42)73-36-46(65-67-73)50(57)38(4)7-2)64-56(63-54)72-24-20-70(21-25-72)53(76)49(35-43-33-41-14-10-12-16-45(41)61-43)74-37-47(66-68-74)51(58)39(5)8-3;/h1,9-16,32-33,36-39,48-51,60-61H,7-8,17-31,34-35,57-58H2,2-5H3,(H,59,62,63,64);1H
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n/an/a 7.20E+4n/an/an/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening...


PubChem Bioassay (2008)

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


(Homo sapiens)
BDBM51864
PNG
(IW-IW | MLS000562565 | SMR000391068 | cid_16196557)
Show SMILES Cl.CCC(C)C(N)c1cn(nn1)C(Cc1cc2ccccc2[nH]1)C(=O)N1CCN(CC1)c1nc(NCCOCCOCCOCC#C)nc(n1)N1CCN(CC1)C(=O)C(Cc1cc2ccccc2[nH]1)n1cc(nn1)C(N)C(C)CC
Show InChI InChI=1S/C56H76N18O5.ClH/c1-6-26-77-28-30-79-31-29-78-27-17-59-54-62-55(71-22-18-69(19-23-71)52(75)48(34-42-32-40-13-9-11-15-44(40)60-42)73-36-46(65-67-73)50(57)38(4)7-2)64-56(63-54)72-24-20-70(21-25-72)53(76)49(35-43-33-41-14-10-12-16-45(41)61-43)74-37-47(66-68-74)51(58)39(5)8-3;/h1,9-16,32-33,36-39,48-51,60-61H,7-8,17-31,34-35,57-58H2,2-5H3,(H,59,62,63,64);1H
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n/an/an/an/a 4.10E+3n/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