Ligand profile

HP7

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

Bound to: VK055_2044 — oxidoreductase, NAD-binding Rossmann fold family protein

Via homolog PDB 3q2k UniProt Q79H45 Formula C₁₇H₂₅N₃O₁₈P₂
Mol. weight 621.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HP7
PDB
3q2k
UniProt (similar protein)
Q79H45
Target protein
VK055_2044

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 621.34 Da
LogP (Crippen) -4.56
H-bond donors 9
H-bond acceptors 16
TPSA 322.93 Ų
Rotatable bonds 10
Aromatic rings 1 / 3
Heavy atoms 40
Fraction sp³ C 0.65
Formula C₁₇H₂₅N₃O₁₈P₂

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 322.9
  • −1 ≤ LogP ≤ 5 -4.56
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 621.3
  • LogP ≤ 5 -4.56
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 322.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
InChI 
InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1
InChIKey 
DZOGQXKQLXAPND-HHKCBAECSA-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
PF01408' 'PF02894

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_2044.

PDB 4

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)