Ligand profile

2WW

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2794 — pepA Transcriptional Repressor, Aminopeptidase A/I

Via homolog UniProt P28839 Formula C₅H₁₄NO₃P
pchembl 6.66 ~218.8 nM
Mol. weight 167.15 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2WW
UniProt (similar protein)
P28839
pchembl
6.660 (~218.8 nM)
Target protein
VK055_2794

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 167.15 Da
LogP (Crippen) 0.49
H-bond donors 3
H-bond acceptors 2
TPSA 83.55 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 10
Fraction sp³ C 1.00
Formula C₅H₁₄NO₃P

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 83.6
  • −1 ≤ LogP ≤ 5 0.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 167.1
  • LogP ≤ 5 0.49
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 83.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@@H](N)P(=O)(O)O
InChI 
InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m0/s1
InChIKey 
HGCAUCAWEADMPM-YFKPBYRVSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00883

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2794.

PDB 10

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)