Ligand profile

ZINC4100995

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WNY5 Formula C₁₆H₃₀O₄
Tanimoto 0.59
Mol. weight 286.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4100995
UniProt (similar protein)
P9WNY5
Tanimoto
0.591
Target protein
KP13_01072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.41 Da
LogP (Crippen) 4.33
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 13
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 0.88
Formula C₁₆H₃₀O₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 74.6
  • −1 ≤ LogP ≤ 5 4.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 4.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CCCCCCCCCC[C@@H](C)C(=O)O)C(=O)O
InChI 
InChI=1S/C16H30O4/c1-13(15(17)18)11-9-7-5-3-4-6-8-10-12-14(2)16(19)20/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKey 
YDLYHCMMGSPGLH-ZIAGYGMSSA-N

Provenance

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

Method
LigQ nearest_k
Query
9ON
Homolog
P9WNY5

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)