Ligand profile

HSC

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

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

Via homolog PDB 3zwc UniProt P07896 Formula C₃₁H₅₀N₇O₁₈P₃S⁴⁻
Mol. weight 933.76 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HSC
PDB
3zwc
UniProt (similar protein)
P07896
Target protein
VK055_3135

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 933.76 Da
LogP (Crippen) -1.75
H-bond donors 6
H-bond acceptors 24
TPSA 395.18 Ų
Rotatable bonds 27
Aromatic rings 2 / 3
Heavy atoms 60
Fraction sp³ C 0.74
Formula C₃₁H₅₀N₇O₁₈P₃S⁴⁻

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 -1.75
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 933.8
  • LogP ≤ 5 -1.75
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 24
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 395.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCC[C@@H](CC(=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)O
InChI 
InChI=1S/C31H54N7O18P3S/c1-4-5-6-7-8-9-19(39)14-22(41)60-13-12-33-21(40)10-11-34-29(44)26(43)31(2,3)16-53-59(50,51)56-58(48,49)52-15-20-25(55-57(45,46)47)24(42)30(54-20)38-18-37-23-27(32)35-17-36-28(23)38/h17-20,24-26,30,39,42-43H,4-16H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/p-4/t19-,20+,24+,25+,26-,30+/m0/s1
InChIKey 
HIVSMYZAMUNFKZ-PNPVFPMQSA-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)