Ligand profile

ZINC526061583

Virtual-screening candidate from ZINC.

Bound to: KP13_03252 — putative transporter protein

Via homolog UniProt Q67BT3 Formula C₁₃H₁₇NO₆
Tanimoto 1.00
Mol. weight 283.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC526061583
UniProt (similar protein)
Q67BT3
Tanimoto
1.000
Target protein
KP13_03252

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.28 Da
LogP (Crippen) 0.62
H-bond donors 3
H-bond acceptors 5
TPSA 116.95 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 20
Fraction sp³ C 0.46
Formula C₁₃H₁₇NO₆

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 117.0
  • −1 ≤ LogP ≤ 5 0.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.3
  • LogP ≤ 5 0.62
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 117.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O
InChI 
InChI=1S/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)/t13-/m1/s1
InChIKey 
FGYMJXFSHBLHLW-CYBMUJFWSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3771118
Homolog
Q67BT3

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_03252.

PDB 6

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

Ligand PDB entry

ChEMBL 1

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)