Ligand profile

ZINC2511705

Virtual-screening candidate from ZINC.

Bound to: VK055_0027 — D-cysteine desulfhydrase monomer

Via homolog UniProt Q00740 Formula C₉H₁₅NO₄
Tanimoto 0.64
Mol. weight 201.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2511705
UniProt (similar protein)
Q00740
Tanimoto
0.636
Target protein
VK055_0027

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.22 Da
LogP (Crippen) 0.09
H-bond donors 2
H-bond acceptors 4
TPSA 81.78 Ų
Rotatable bonds 1
Aromatic rings 0 / 2
Heavy atoms 14
Fraction sp³ C 0.89
Formula C₉H₁₅NO₄

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 81.8
  • −1 ≤ LogP ≤ 5 0.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.2
  • LogP ≤ 5 0.09
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 81.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC1(C(=O)O)CCC2(CC1)OCCO2
InChI 
InChI=1S/C9H15NO4/c10-8(7(11)12)1-3-9(4-2-8)13-5-6-14-9/h1-6,10H2,(H,11,12)
InChIKey 
HIIFALCQUKTUHB-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
1AC
Homolog
Q00740

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_0027.

PDB 10

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

Ligand PDB entry

ZINC 23

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

Compound Similarity (Tanimoto)