Ligand profile

ZINC87491353

Virtual-screening candidate from ZINC.

Bound to: KP13_01072 — 2-hydroxy-3-oxopropionate reductase

Via homolog UniProt P0A9V8 Formula C₇H₁₇NO₇S
Tanimoto 0.54
Mol. weight 259.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC87491353
UniProt (similar protein)
P0A9V8
Tanimoto
0.536
Target protein
KP13_01072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 259.28 Da
LogP (Crippen) -3.16
H-bond donors 5
H-bond acceptors 7
TPSA 138.53 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₇H₁₇NO₇S

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 138.5
  • −1 ≤ LogP ≤ 5 -3.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 259.3
  • LogP ≤ 5 -3.16
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 138.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)C[C@@H](O)CN(CO)C(CO)CO
InChI 
InChI=1S/C7H17NO7S/c9-2-6(3-10)8(5-11)1-7(12)4-16(13,14)15/h6-7,9-12H,1-5H2,(H,13,14,15)/t7-/m0/s1
InChIKey 
VTQNJICAQCLYFD-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
LLQ
Homolog
P0A9V8

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_01072.

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)