Ligand profile

ZINC3798545

Virtual-screening candidate from ZINC.

Bound to: KP13_01124 — putative phospholipid-binding protein mlaC

Via homolog UniProt Q8XV73 Formula C₉H₁₈NO₈P
Tanimoto 0.57
Mol. weight 299.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3798545
UniProt (similar protein)
Q8XV73
Tanimoto
0.574
Target protein
KP13_01124

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.22 Da
LogP (Crippen) -0.43
H-bond donors 2
H-bond acceptors 8
TPSA 134.38 Ų
Rotatable bonds 9
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.78
Formula C₉H₁₈NO₈P

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 134.4
  • −1 ≤ LogP ≤ 5 -0.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 299.2
  • LogP ≤ 5 -0.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 134.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)OC[C@H](CO[P@@](=O)(O)OCCN)OC(C)=O
InChI 
InChI=1S/C9H18NO8P/c1-7(11)15-5-9(18-8(2)12)6-17-19(13,14)16-4-3-10/h9H,3-6,10H2,1-2H3,(H,13,14)/t9-/m1/s1
InChIKey 
CFWRDBDJAOHXSH-SECBINFHSA-N

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)