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BDBM50333244 CHEMBL1645255::N1-(4-chloro-3-fluorophenyl)-N2-(((3aS,6aS)-octahydrocyclopenta[c]pyrrol-3a-yl)methyl)oxalamide

SMILES: Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)ccc1Cl

InChI Key: InChIKey=BZIHKIJDFGVAIC-HWPZZCPQSA-N

Data: 1 IC50  1 Kd

PDB links: 1 PDB ID matches 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 2 hits for monomerid = 50333244   
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
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50333244
PNG
(CHEMBL1645255 | N1-(4-chloro-3-fluorophenyl)-N2-((...)
Show SMILES Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)ccc1Cl
Show InChI InChI=1S/C16H19ClFN3O2/c17-12-4-3-11(6-13(12)18)21-15(23)14(22)20-9-16-5-1-2-10(16)7-19-8-16/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)(H,21,23)/t10-,16+/m1/s1
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MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 3.10E+3n/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Binding affinity to HIV1 YU2 gp120 by isothermal titration calorimetry assay


Bioorg Med Chem 19: 91-101 (2011)


Article DOI: 10.1016/j.bmc.2010.11.049
BindingDB Entry DOI: 10.7270/Q25H7GHH
More data for this
Ligand-Target Pair
Envelope glycoprotein gp160


(Human immunodeficiency virus type 1 group M subtyp...)
BDBM50333244
PNG
(CHEMBL1645255 | N1-(4-chloro-3-fluorophenyl)-N2-((...)
Show SMILES Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)ccc1Cl
Show InChI InChI=1S/C16H19ClFN3O2/c17-12-4-3-11(6-13(12)18)21-15(23)14(22)20-9-16-5-1-2-10(16)7-19-8-16/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)(H,21,23)/t10-,16+/m1/s1
PDB
MMDB

Reactome pathway

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 6.83E+4n/an/an/an/an/an/a



Bryn Mawr College

Curated by ChEMBL


Assay Description
Inhibition of HIV1 YU2 gp120 binding to CD4 expressing Cf2Th-CD4/CCR5 cells assessed as inhibition of viral infection after 48 hrs


Bioorg Med Chem 19: 91-101 (2011)


Article DOI: 10.1016/j.bmc.2010.11.049
BindingDB Entry DOI: 10.7270/Q25H7GHH
More data for this
Ligand-Target Pair