Ligand profile

ZINC888103965

Virtual-screening candidate from ZINC.

Bound to: VK055_1966 — bacterial regulatory, gntR family protein

Via homolog UniProt Q64602 Formula C₂₄H₂₅FN₄O₃
Tanimoto 0.66
Mol. weight 436.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC888103965
UniProt (similar protein)
Q64602
Tanimoto
0.657
Target protein
VK055_1966

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 436.49 Da
LogP (Crippen) 3.10
H-bond donors 1
H-bond acceptors 6
TPSA 66.81 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.33
Formula C₂₄H₂₅FN₄O₃

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 66.8
  • −1 ≤ LogP ≤ 5 3.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 436.5
  • LogP ≤ 5 3.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 66.8
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)Nc4ccccc4)cn1c23
InChI 
InChI=1S/C24H25FN4O3/c1-15-14-32-23-20-17(12-19(25)21(23)28-10-8-27(2)9-11-28)22(30)18(13-29(15)20)24(31)26-16-6-4-3-5-7-16/h3-7,12-13,15H,8-11,14H2,1-2H3,(H,26,31)/t15-/m0/s1
InChIKey 
OQVWNTGDBTYIPX-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
Q64602

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_1966.

PDB 10

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

Ligand PDB entry

ChEMBL 9

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)