Ligand profile

PCS

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1442 — pyrimidine utilization protein D

Via homolog PDB 1xqx UniProt P96084 Formula C₁₀H₁₂ClNO
Mol. weight 197.66 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PCS
PDB
1xqx
UniProt (similar protein)
P96084
Target protein
VK055_1442

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 197.66 Da
LogP (Crippen) 1.36
H-bond donors 1
H-bond acceptors 2
TPSA 43.09 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.30
Formula C₁₀H₁₂ClNO

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 43.1
  • −1 ≤ LogP ≤ 5 1.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 197.7
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 43.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C[C@@H](C(=O)CCl)N
InChI 
InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
InChIKey 
CNNSBPMDYXZFTQ-VIFPVBQESA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00561

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_1442.

PDB 4

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)