Ligand profile

8ID

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

Bound to: VK055_3033 — qor

Via homolog PDB 4w6z UniProt P00330 Formula C₂₁H₂₇IN₇O₁₄P₂⁺
Mol. weight 790.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8ID
PDB
4w6z
UniProt (similar protein)
P00330
Target protein
VK055_3033

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 790.33 Da
LogP (Crippen) -2.41
H-bond donors 8
H-bond acceptors 17
TPSA 318.26 Ų
Rotatable bonds 11
Aromatic rings 3 / 5
Heavy atoms 45
Fraction sp³ C 0.48
Formula C₂₁H₂₇IN₇O₁₄P₂⁺

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 318.3
  • −1 ≤ LogP ≤ 5 -2.41
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 790.3
  • LogP ≤ 5 -2.41
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 17
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 318.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4c5c(c(ncn5)N)nc4I)O)O)O)O)C(=O)N
InChI 
InChI=1S/C21H26IN7O14P2/c22-21-27-11-16(23)25-7-26-18(11)29(21)20-15(33)13(31)10(42-20)6-40-45(37,38)43-44(35,36)39-5-9-12(30)14(32)19(41-9)28-3-1-2-8(4-28)17(24)34/h1-4,7,9-10,12-15,19-20,30-33H,5-6H2,(H5-,23,24,25,26,34,35,36,37,38)/p+1/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1
InChIKey 
UVGUXLRSEVQZMG-NAJQWHGHSA-O

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
PF00107' 'PF08240

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_3033.

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)