Ligand profile

ZINC239415177

Virtual-screening candidate from ZINC.

Bound to: VK055_1744 — acrB/AcrD/AcrF family protein

Via homolog UniProt Q5F725 Formula C₄₀H₇₁NO₁₄
Tanimoto 0.83
Mol. weight 790.00 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC239415177
UniProt (similar protein)
Q5F725
Tanimoto
0.831
Target protein
VK055_1744

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 790.00 Da
LogP (Crippen) 2.75
H-bond donors 4
H-bond acceptors 15
TPSA 199.98 Ų
Rotatable bonds 9
Aromatic rings 0 / 3
Heavy atoms 55
Fraction sp³ C 0.93
Formula C₄₀H₇₁NO₁₄

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 200.0
  • −1 ≤ LogP ≤ 5 2.75
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 790.0
  • LogP ≤ 5 2.75
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 200.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@@H]3C[C@](C)(OC)[C@H](O)[C@H](C)O3)[C@H](C)C(=O)O[C@H](CC)[C@](C)(O)[C@H](O)[C@H](C)C(=O)[C@H](C)C[C@]2(C)O)O[C@H](C)C[C@H]1N(C)C
InChI 
InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21-,22-,23-,24+,25+,26-,27-,29-,31+,32+,33-,34-,35-,37+,38+,39+,40+/m1/s1
InChIKey 
TYQXKHPOXXXCTP-XCKRDKLRSA-N

Provenance

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

Method
LigQ nearest_k
Query
ERY
Homolog
Q5F725

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_1744.

PDB 10

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)