Ligand profile

ENP

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

Bound to: VK055_1318 — isocitrate dehydrogenase, NADP-dependent

Via homolog PDB 1tyo UniProt Q9YE81 Formula C₁₇H₂₄N₅O₁₇P₃
Mol. weight 663.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ENP
PDB
1tyo
UniProt (similar protein)
Q9YE81
Target protein
VK055_1318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 663.32 Da
LogP (Crippen) -2.50
H-bond donors 8
H-bond acceptors 18
TPSA 316.44 Ų
Rotatable bonds 11
Aromatic rings 3 / 5
Heavy atoms 42
Fraction sp³ C 0.59
Formula C₁₇H₂₄N₅O₁₇P₃

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 316.4
  • −1 ≤ LogP ≤ 5 -2.50
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 663.3
  • LogP ≤ 5 -2.50
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 316.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cn2cnc3c(c2n1)ncn3[C@H]4[C@@H]([C@@H]([C@H](O4)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)O)O)O)O)OP(=O)(O)O
InChI 
InChI=1S/C17H24N5O17P3/c23-10-7(37-17(26)12(10)25)3-34-41(30,31)39-42(32,33)35-4-8-11(24)13(38-40(27,28)29)16(36-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-26H,3-4H2,(H,30,31)(H,32,33)(H2,27,28,29)/t7-,8-,10-,11-,12-,13-,16-,17-/m1/s1
InChIKey 
KWEQFQACRLGUSH-QJWJOKBXSA-N

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
PF00180

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_1318.

PDB 10

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)