Binder profile

ZINC1560405157

Virtual-screening candidate from ZINC.

Bound to: PA0927 — D-lactate dehydrogenase

Via homolog UniProt P9WNX3 C6H8O8
Tanimoto 0.59
Mol. weight 208.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1560405157
UniProt (similar protein)
P9WNX3
Tanimoto
0.588
Target protein
PA0927

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.12 Da
LogP (Crippen) -1.79
H-bond donors 6
H-bond acceptors 6
TPSA 155.52 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.33
Formula C6H8O8

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.

Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 208.1
  • LogP ≤ 5 -1.79
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 155.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O
InChI 
InChI=1S/C6H8O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1,3,7-10H,(H,11,12)(H,13,14)/b4-2-/t1-,3-/m0/s1
InChIKey 
FLWPCLKWKDZEEI-LRSIOOPHSA-N

Provenance

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

Method
LigQ nearest_k
Query
TLA
Homolog
P9WNX3

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA0927.

PDB 7

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

Ligand PDB entry

ZINC 14

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

Compound Similarity (Tanimoto)