Ligand profile

0TX

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

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog PDB 4fgk UniProt P16083 Formula C₁₈H₂₆ClN₃
Mol. weight 319.88 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0TX
PDB
4fgk
UniProt (similar protein)
P16083
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.88 Da
LogP (Crippen) 4.81
H-bond donors 1
H-bond acceptors 3
TPSA 28.16 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₁₈H₂₆ClN₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 28.2
  • −1 ≤ LogP ≤ 5 4.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.9
  • LogP ≤ 5 4.81
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 28.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)CCC[C@H](C)Nc1ccnc2c1ccc(c2)Cl
InChI 
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKey 
WHTVZRBIWZFKQO-AWEZNQCLSA-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
PF02525

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_2684.

PDB 59

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)