Ligand profile

ZINC1081535

Virtual-screening candidate from ZINC.

Bound to: KP13_01799 — (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

Via homolog UniProt Q5G940 Formula C₁₆H₁₄O₆
Tanimoto 0.82
Mol. weight 302.28 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1081535
UniProt (similar protein)
Q5G940
Tanimoto
0.818
Target protein
KP13_01799

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 302.28 Da
LogP (Crippen) 2.52
H-bond donors 3
H-bond acceptors 6
TPSA 96.22 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.19
Formula C₁₆H₁₄O₆

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 96.2
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 302.3
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 96.2
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O
InChI 
InChI=1S/C16H14O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
InChIKey 
DSAJORLEPQBKDA-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Query
SAK
Homolog
Q5G940

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_01799.

PDB 21

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)