Ligand profile

ZINC1532514

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00200 — glutamate-1-semialdehyde 2,1-aminomutase

Via homolog UniProt P42799 Formula C₈H₁₀NO₆P
Tanimoto 0.64
Mol. weight 247.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1532514
UniProt (similar protein)
P42799
Tanimoto
0.643
Target protein
HT085_RS00200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 247.14 Da
LogP (Crippen) 0.52
H-bond donors 3
H-bond acceptors 5
TPSA 116.95 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.25
Formula C₈H₁₀NO₆P

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 117.0
  • −1 ≤ LogP ≤ 5 0.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 247.1
  • LogP ≤ 5 0.52
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 117.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(COP(=O)(O)O)c(C=O)c1O
InChI 
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
InChIKey 
NGVDGCNFYWLIFO-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
PMP
Homolog
P42799

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00200.

PDB 6

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)