Ligand profile

ZINC20533342

Virtual-screening candidate from ZINC.

Bound to: VK055_1046 — feaB

Via homolog UniProt P30837 Formula C₂₄H₂₅ClN₆O₄
Tanimoto 0.77
Mol. weight 496.96 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20533342
UniProt (similar protein)
P30837
Tanimoto
0.769
Target protein
VK055_1046

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 496.96 Da
LogP (Crippen) 1.69
H-bond donors 0
H-bond acceptors 9
TPSA 98.51 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.33
Formula C₂₄H₂₅ClN₆O₄

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 98.5
  • −1 ≤ LogP ≤ 5 1.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 497.0
  • LogP ≤ 5 1.69
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChI 
InChI=1S/C24H25ClN6O4/c1-27-21-20(23(33)28(2)24(27)34)31(14-16-5-7-17(25)8-6-16)19(26-21)15-29-9-11-30(12-10-29)22(32)18-4-3-13-35-18/h3-8,13H,9-12,14-15H2,1-2H3
InChIKey 
ZSVUWXSXQHAUMJ-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
3SR
Homolog
P30837

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_1046.

PDB 2

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

Ligand PDB entry

ChEMBL 17

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)