Ligand profile

ZINC91943435

Virtual-screening candidate from ZINC.

Bound to: VK055_0552 — fused predicted DNA-binding transcriptional regulator and predicted amino transferase

Via homolog UniProt Q8N5Z0 Formula C₂₃H₃₅N₃O₂
Tanimoto 0.71
Mol. weight 385.55 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC91943435
UniProt (similar protein)
Q8N5Z0
Tanimoto
0.712
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 385.55 Da
LogP (Crippen) 4.53
H-bond donors 1
H-bond acceptors 2
TPSA 52.65 Ų
Rotatable bonds 5
Aromatic rings 1 / 3
Heavy atoms 28
Fraction sp³ C 0.65
Formula C₂₃H₃₅N₃O₂

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 52.7
  • −1 ≤ LogP ≤ 5 4.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 385.6
  • LogP ≤ 5 4.53
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 52.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1cccc(NC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)C2)c1
InChI 
InChI=1S/C23H35N3O2/c1-4-19-7-5-8-20(15-19)24-22(28)26-13-6-11-23(17-26)12-9-21(27)25(16-23)14-10-18(2)3/h5,7-8,15,18H,4,6,9-14,16-17H2,1-3H3,(H,24,28)/t23-/m0/s1
InChIKey 
XGKXJLXYICZCKX-QHCPKHFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4636981
Homolog
Q8N5Z0

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_0552.

PDB 20

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)