Ligand profile

TC6

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

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

Via homolog PDB 3zwb UniProt P07896 Formula C₂₇H₄₀N₇O₁₇P₃S⁴⁻
Mol. weight 859.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TC6
PDB
3zwb
UniProt (similar protein)
P07896
Target protein
VK055_3135

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 859.64 Da
LogP (Crippen) -2.51
H-bond donors 5
H-bond acceptors 23
TPSA 374.95 Ų
Rotatable bonds 22
Aromatic rings 2 / 3
Heavy atoms 55
Fraction sp³ C 0.63
Formula C₂₇H₄₀N₇O₁₇P₃S⁴⁻

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 374.9
  • −1 ≤ LogP ≤ 5 -2.51
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 859.6
  • LogP ≤ 5 -2.51
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 23
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 374.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC/C=C/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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h6-7,14-16,20-22,26,37-38H,4-5,8-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/p-4/b7-6+/t16-,20-,21-,22+,26-/m1/s1
InChIKey 
OINXHIBNZUUIMR-IXUYQXAASA-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' 'PF02737

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)