Ligand profile

ZINC1148154205

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q8N5Z0 Formula C₂₃H₃₀FN₅O₃
Tanimoto 0.70
Mol. weight 443.52 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1148154205
UniProt (similar protein)
Q8N5Z0
Tanimoto
0.705
Target protein
VK055_0552

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.52 Da
LogP (Crippen) 1.23
H-bond donors 0
H-bond acceptors 7
TPSA 61.26 Ų
Rotatable bonds 2
Aromatic rings 2 / 5
Heavy atoms 32
Fraction sp³ C 0.57
Formula C₂₃H₃₀FN₅O₃

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 61.3
  • −1 ≤ LogP ≤ 5 1.23
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 443.5
  • LogP ≤ 5 1.23
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 61.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N4CCN(C)CC4)cn1c23
InChI 
InChI=1S/C23H30FN5O3/c1-15-14-32-22-19-16(12-18(24)20(22)27-8-4-25(2)5-9-27)21(30)17(13-29(15)19)23(31)28-10-6-26(3)7-11-28/h12-13,15H,4-11,14H2,1-3H3/t15-/m0/s1
InChIKey 
CKBDMHVQWLNXOV-HNNXBMFYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1215659
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)