Ligand profile

ZINC255004330

Virtual-screening candidate from ZINC.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P16083 Formula C₂₇H₂₉N₇O₃
Tanimoto 0.84
Mol. weight 499.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC255004330
UniProt (similar protein)
P16083
Tanimoto
0.838
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.58 Da
LogP (Crippen) 3.47
H-bond donors 2
H-bond acceptors 9
TPSA 127.73 Ų
Rotatable bonds 10
Aromatic rings 4 / 4
Heavy atoms 37
Fraction sp³ C 0.22
Formula C₂₇H₂₉N₇O₃

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 127.7
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 499.6
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 127.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C=NN)cc1)n2C)c1ccccn1
InChI 
InChI=1S/C27H29N7O3/c1-3-37-26(35)13-15-34(24-6-4-5-14-29-24)27(36)20-9-12-23-22(16-20)32-25(33(23)2)18-30-21-10-7-19(8-11-21)17-31-28/h4-12,14,16-17,30H,3,13,15,18,28H2,1-2H3
InChIKey 
YZWQGHCTBHWQCP-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
C24
Homolog
P16083

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 60

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 49

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

Compound Similarity (Tanimoto)