Ligand profile

ZINC34573580

Virtual-screening candidate from ZINC.

Bound to: KP13_03252 — putative transporter protein

Via homolog UniProt Q9KNE0 Formula C₂₉H₂₀O₈
Tanimoto 0.71
Mol. weight 496.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34573580
UniProt (similar protein)
Q9KNE0
Tanimoto
0.706
Target protein
KP13_03252

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.47 Da
LogP (Crippen) 4.86
H-bond donors 4
H-bond acceptors 4
TPSA 149.20 Ų
Rotatable bonds 8
Aromatic rings 4 / 4
Heavy atoms 37
Fraction sp³ C 0.03
Formula C₂₉H₂₀O₈

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 149.2
  • −1 ≤ LogP ≤ 5 4.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 496.5
  • LogP ≤ 5 4.86
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 149.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(C(c2ccc(C(=O)O)cc2)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
InChI 
InChI=1S/C29H20O8/c30-25(31)17-1-9-21(10-2-17)29(22-11-3-18(4-12-22)26(32)33,23-13-5-19(6-14-23)27(34)35)24-15-7-20(8-16-24)28(36)37/h1-16H,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKey 
VSFXBCHNPQPWBX-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
UB7
Homolog
Q9KNE0

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03252.

PDB 6

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)