Ligand profile

CAJ

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

Bound to: VK055_0231 — nitrite reductase [NAD(P)H], small subunit

Via homolog PDB 4emw UniProt Q2FIA5 Formula C₂₆H₄₄N₇O₁₈P₃
Mol. weight 835.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CAJ
PDB
4emw
UniProt (similar protein)
Q2FIA5
Target protein
VK055_0231

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 835.59 Da
LogP (Crippen) -0.86
H-bond donors 9
H-bond acceptors 19
TPSA 372.86 Ų
Rotatable bonds 22
Aromatic rings 2 / 3
Heavy atoms 54
Fraction sp³ C 0.69
Formula C₂₆H₄₄N₇O₁₈P₃

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 372.9
  • −1 ≤ LogP ≤ 5 -0.86
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 835.6
  • LogP ≤ 5 -0.86
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 372.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)CCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
InChI 
InChI=1S/C26H44N7O18P3/c1-4-46-17(35)7-5-6-9-28-16(34)8-10-29-24(38)21(37)26(2,3)12-48-54(44,45)51-53(42,43)47-11-15-20(50-52(39,40)41)19(36)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
InChIKey 
OMRRJLLNJAFEOX-ZMHDXICWSA-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
PF02852' 'PF07992

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_0231.

PDB 6

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

Ligand PDB entry

ZINC 26

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

Compound Similarity (Tanimoto)