Ligand profile

43W

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00375 — 4-hydroxy-3-methylbut-2-enyl diphosphate reductase

Via homolog UniProt O67625 Formula C₄H₈O₇P₂
pchembl 7.22 ~60.3 nM
Mol. weight 230.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
43W
UniProt (similar protein)
O67625
pchembl
7.220 (~60.3 nM)
Target protein
HT085_RS00375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.05 Da
LogP (Crippen) 0.24
H-bond donors 3
H-bond acceptors 4
TPSA 113.29 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.50
Formula C₄H₈O₇P₂

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 113.3
  • −1 ≤ LogP ≤ 5 0.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.0
  • LogP ≤ 5 0.24
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 113.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCCOP(=O)(O)OP(=O)(O)O
InChI 
InChI=1S/C4H8O7P2/c1-2-3-4-10-13(8,9)11-12(5,6)7/h1H,3-4H2,(H,8,9)(H2,5,6,7)
InChIKey 
GYFWQGOZWDTPGX-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF02401

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_RS00375.

PDB 17

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

Ligand PDB entry

ZINC 12

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

Compound Similarity (Tanimoto)