Ligand profile

ZINC216292330

Virtual-screening candidate from ZINC.

Bound to: KP13_04902 — TonB-dependent siderophore receptor

Via homolog UniProt P06971 Formula C₁₆H₃₀O₅
Tanimoto 0.64
Mol. weight 302.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC216292330
UniProt (similar protein)
P06971
Tanimoto
0.636
Target protein
KP13_04902

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.41 Da
LogP (Crippen) 3.28
H-bond donors 2
H-bond acceptors 4
TPSA 83.83 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 21
Fraction sp³ C 0.88
Formula C₁₆H₃₀O₅

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 3.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.4
  • LogP ≤ 5 3.28
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 83.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC[C@@H](CC(=O)O)OC(=O)C[C@H](O)CCCCC
InChI 
InChI=1S/C16H30O5/c1-3-5-7-9-13(17)11-16(20)21-14(12-15(18)19)10-8-6-4-2/h13-14,17H,3-12H2,1-2H3,(H,18,19)/t13-,14+/m1/s1
InChIKey 
ZDDYUVZDVHQVRW-KGLIPLIRSA-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)