Ligand profile

ZINC1531006

Virtual-screening candidate from ZINC.

Bound to: KP13_00002 — putative transport protein hsrA

Via homolog UniProt J7QAK3 Formula C₇H₁₄O₈
Tanimoto 0.95
Mol. weight 226.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1531006
UniProt (similar protein)
J7QAK3
Tanimoto
0.950
Target protein
KP13_00002

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.18 Da
LogP (Crippen) -4.13
H-bond donors 7
H-bond acceptors 7
TPSA 158.68 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 0.86
Formula C₇H₁₄O₈

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 158.7
  • −1 ≤ LogP ≤ 5 -4.13
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 226.2
  • LogP ≤ 5 -4.13
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 158.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4+,5-,6+/m1/s1
InChIKey 
KWMLJOLKUYYJFJ-DVKNGEFBSA-N

Provenance

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

Method
LigQ nearest_k
Query
J0M
Homolog
J7QAK3

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_00002.

PDB 5

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

Ligand PDB entry

ChEMBL 23

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)