Binder profile

ZINC2528012

Virtual-screening candidate from ZINC.

Bound to: PA3667 — cysteine desulfurase

Via homolog UniProt Q46925 C9H14O7
Tanimoto 0.58
Mol. weight 234.20 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2528012
UniProt (similar protein)
Q46925
Tanimoto
0.577
Target protein
PA3667

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.20 Da
LogP (Crippen) -0.38
H-bond donors 3
H-bond acceptors 5
TPSA 121.13 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.67
Formula C9H14O7

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 0 violations
  • MW ≤ 500 Da 234.2
  • LogP ≤ 5 -0.38
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 121.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O
InChI 
InChI=1S/C9H14O7/c1-5(2)16-7(12)4-9(15,8(13)14)3-6(10)11/h5,15H,3-4H2,1-2H3,(H,10,11)(H,13,14)/t9-/m0/s1
InChIKey 
SKHXHUZZFVMERR-VIFPVBQESA-N

Provenance

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

Method
LigQ nearest_k
Query
CIT
Homolog
Q46925

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3667.

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)