Ligand profile

T1G

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

Bound to: VK055_3135 — fatty oxidation complex, alpha subunit FadB

Via homolog PDB 3zw9 UniProt P07896 Formula C₂₆H₄₀N₇O₁₈P₃S⁴⁻
Mol. weight 863.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
T1G
PDB
3zw9
UniProt (similar protein)
P07896
Target protein
VK055_3135

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 863.63 Da
LogP (Crippen) -3.85
H-bond donors 6
H-bond acceptors 24
TPSA 395.18 Ų
Rotatable bonds 21
Aromatic rings 2 / 3
Heavy atoms 55
Fraction sp³ C 0.69
Formula C₂₆H₄₀N₇O₁₈P₃S⁴⁻

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 395.2
  • −1 ≤ LogP ≤ 5 -3.85
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 863.6
  • LogP ≤ 5 -3.85
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 24
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 395.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O
InChI 
InChI=1S/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1
InChIKey 
PEKYNTFSOBAABV-LQUDNSJZSA-J

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
PF00378

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_3135.

PDB 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)