Ligand profile

DVX

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_2472 — cell division protein FtsZ

Via homolog PDB 6kvq UniProt Q6GHP9 Formula C₃₃H₂₅BBrF₇N₄O₅
Mol. weight 781.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DVX
PDB
6kvq
UniProt (similar protein)
Q6GHP9
Target protein
VK055_2472

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 781.29 Da
LogP (Crippen) 7.61
H-bond donors 1
H-bond acceptors 7
TPSA 112.59 Ų
Rotatable bonds 10
Aromatic rings 4 / 6
Heavy atoms 51
Fraction sp³ C 0.21
Formula C₃₃H₂₅BBrF₇N₄O₅

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 112.6
  • −1 ≤ LogP ≤ 5 7.61
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 781.3
  • LogP ≤ 5 7.61
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 112.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[B-]1(n2c(ccc2CCC(=O)OC[C@H](c3nc(c(o3)Br)c4ccc(cc4)C(F)(F)F)Oc5ccc(c(c5F)C(=O)N)F)C=C6[N+]1=C(C=C6C)C)(F)F
InChI 
InChI=1S/C33H25BBrF7N4O5/c1-16-13-17(2)45-23(16)14-21-8-7-20(46(21)34(45,41)42)9-12-26(47)49-15-25(50-24-11-10-22(36)27(28(24)37)31(43)48)32-44-29(30(35)51-32)18-3-5-19(6-4-18)33(38,39)40/h3-8,10-11,13-14,25H,9,12,15H2,1-2H3,(H2,43,48)/t25-/m1/s1
InChIKey 
CPCLCQBWXYQYAV-RUZDIDTESA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00091' 'PF12327

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_2472.

PDB 5

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

Ligand PDB entry

ChEMBL 27

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)