Ligand profile

ZINC32822163

Virtual-screening candidate from ZINC.

Bound to: KP13_01124 — putative phospholipid-binding protein mlaC

Via homolog UniProt Q8XV73 Formula C₂₃H₄₉NO₇P⁺
Tanimoto 0.57
Mol. weight 482.62 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32822163
UniProt (similar protein)
Q8XV73
Tanimoto
0.566
Target protein
KP13_01124

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 482.62 Da
LogP (Crippen) 4.82
H-bond donors 2
H-bond acceptors 6
TPSA 102.29 Ų
Rotatable bonds 22
Aromatic rings 0 / 0
Heavy atoms 32
Fraction sp³ C 0.96
Formula C₂₃H₄₉NO₇P⁺

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 102.3
  • −1 ≤ LogP ≤ 5 4.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 482.6
  • LogP ≤ 5 4.82
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 102.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C
InChI 
InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/p+1/t22-/m0/s1
InChIKey 
RJZVWDTYEWCUAR-QFIPXVFZSA-O

Provenance

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

Method
LigQ nearest_k
Query
PEF
Homolog
Q8XV73

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_01124.

PDB 4

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)