Ligand profile

ZINC96341526

Virtual-screening candidate from ZINC.

Bound to: VK055_1552 — formate transporter FocA

Via homolog UniProt O77389 Formula C₁₇H₁₄O₅
Tanimoto 0.53
Mol. weight 298.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96341526
UniProt (similar protein)
O77389
Tanimoto
0.531
Target protein
VK055_1552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.29 Da
LogP (Crippen) 3.00
H-bond donors 2
H-bond acceptors 4
TPSA 83.83 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₇H₁₄O₅

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 83.8
  • −1 ≤ LogP ≤ 5 3.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.3
  • LogP ≤ 5 3.00
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 83.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c(O)c1
InChI 
InChI=1S/C17H14O5/c1-22-13-7-8-14(16(19)10-13)15(18)9-4-11-2-5-12(6-3-11)17(20)21/h2-10,19H,1H3,(H,20,21)/b9-4+
InChIKey 
XDMXZBNIOIWILE-RUDMXATFSA-N

Provenance

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

Method
LigQ nearest_k
Query
HV6
Homolog
O77389

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_1552.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)