Ligand profile

ZINC3874317

Virtual-screening candidate from ZINC.

Bound to: VK055_3336 — ATP synthase F1, beta subunit

Via homolog UniProt P00829 Formula C₁₅H₁₀O₈
Tanimoto 0.76
Mol. weight 318.24 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3874317
UniProt (similar protein)
P00829
Tanimoto
0.757
Target protein
VK055_3336

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.24 Da
LogP (Crippen) 1.69
H-bond donors 6
H-bond acceptors 8
TPSA 151.59 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.00
Formula C₁₅H₁₀O₈

Drug-likeness

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

Permeability proxy Check

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 151.6
  • −1 ≤ LogP ≤ 5 1.69
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 318.2
  • LogP ≤ 5 1.69
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 151.6
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChI 
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
InChIKey 
IKMDFBPHZNJCSN-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
QUE
Homolog
P00829

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_3336.

PDB 12

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

Ligand PDB entry

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)