Ligand profile

ZINC14819808

Virtual-screening candidate from ZINC.

Bound to: KP13_03500 — Protein moaE

Via homolog UniProt P16544 Formula C₁₇H₁₄O₆
Tanimoto 0.57
Mol. weight 314.29 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14819808
UniProt (similar protein)
P16544
Tanimoto
0.568
Target protein
KP13_03500

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.29 Da
LogP (Crippen) 1.50
H-bond donors 4
H-bond acceptors 6
TPSA 115.06 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.18
Formula C₁₇H₁₄O₆

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 115.1
  • −1 ≤ LogP ≤ 5 1.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 314.3
  • LogP ≤ 5 1.50
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 115.1
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChI 
InChI=1S/C17H14O6/c1-7(18)2-8-3-10-14(12(20)4-8)17(23)15-11(16(10)22)5-9(19)6-13(15)21/h3-7,18-21H,2H2,1H3/t7-/m0/s1
InChIKey 
LCYTUQNPPBLNJZ-ZETCQYMHSA-N

Provenance

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

Method
LigQ nearest_k
Query
EMO
Homolog
P16544

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_03500.

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)