Ligand profile

ZINC87527743

Virtual-screening candidate from ZINC.

Bound to: KP13_04902 — TonB-dependent siderophore receptor

Via homolog UniProt P06971 Formula C₂₀H₃₈O₅
Tanimoto 0.67
Mol. weight 358.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC87527743
UniProt (similar protein)
P06971
Tanimoto
0.667
Target protein
KP13_04902

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 358.52 Da
LogP (Crippen) 4.84
H-bond donors 2
H-bond acceptors 4
TPSA 83.83 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 25
Fraction sp³ C 0.90
Formula C₂₀H₃₈O₅

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 4.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 358.5
  • LogP ≤ 5 4.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 83.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC[C@H](O)CC(=O)O[C@@H](CCCCCCC)CC(=O)O
InChI 
InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/t17-,18-/m0/s1
InChIKey 
ZFPAFAWFRTWCSK-ROUUACIJSA-N

Provenance

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

Method
LigQ nearest_k
Query
FTT
Homolog
P06971

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_04902.

PDB 9

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)