Ligand profile

ZINC137430827

Virtual-screening candidate from ZINC.

Bound to: KP13_04902 — TonB-dependent siderophore receptor

Via homolog UniProt P06971 Formula C₁₈H₃₅NO₄
Tanimoto 0.66
Mol. weight 329.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC137430827
UniProt (similar protein)
P06971
Tanimoto
0.656
Target protein
KP13_04902

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 329.48 Da
LogP (Crippen) 3.64
H-bond donors 3
H-bond acceptors 3
TPSA 86.63 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 0.89
Formula C₁₈H₃₅NO₄

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 86.6
  • −1 ≤ LogP ≤ 5 3.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 329.5
  • LogP ≤ 5 3.64
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 86.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCC[C@H](O)CC(=O)NCC(=O)O
InChI 
InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)14-17(21)19-15-18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1
InChIKey 
MZUHHHSFDVDBCZ-INIZCTEOSA-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)