Ligand profile

MLP

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0027 — D-cysteine desulfhydrase monomer

Via homolog PDB 1rqx UniProt Q00740 Formula C₃H₇NO₃P⁻
Mol. weight 136.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MLP
PDB
1rqx
UniProt (similar protein)
Q00740
Target protein
VK055_0027

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 136.07 Da
LogP (Crippen) -1.02
H-bond donors 2
H-bond acceptors 3
TPSA 86.38 Ų
Rotatable bonds 1
Aromatic rings 0 / 1
Heavy atoms 8
Fraction sp³ C 1.00
Formula C₃H₇NO₃P⁻

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 86.4
  • −1 ≤ LogP ≤ 5 -1.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 136.1
  • LogP ≤ 5 -1.02
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 86.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CC1(N)[P@](=O)(O)[O-]
InChI 
InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)/p-1
InChIKey 
WKCJTSHOKDLADL-UHFFFAOYSA-M

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00291

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 9

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

Ligand PDB entry

ZINC 24

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

Compound Similarity (Tanimoto)