Ligand profile

Y0X

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1200 — major Facilitator Superfamily protein

Via homolog UniProt Q7TSF2 Formula C₃₄H₂₈N₆O₁₆S₄
pchembl 6.72 ~190.5 nM
Mol. weight 904.89 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
Y0X
UniProt (similar protein)
Q7TSF2
pchembl
6.720 (~190.5 nM)
Target protein
VK055_1200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 904.89 Da
LogP (Crippen) 6.07
H-bond donors 8
H-bond acceptors 18
TPSA 377.88 Ų
Rotatable bonds 11
Aromatic rings 6 / 6
Heavy atoms 60
Fraction sp³ C 0.06
Formula C₃₄H₂₈N₆O₁₆S₄

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 377.9
  • −1 ≤ LogP ≤ 5 6.07
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 904.9
  • LogP ≤ 5 6.07
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 377.9
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)N)O)OC)/N=N/c5c(c6c(c(cc(c6cc5)S(=O)(=O)O)S(=O)(=O)O)N)O
InChI 
InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+
InChIKey 
OHMJKMNGYYWCHB-HVMBLDELSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF07690

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_1200.

PDB 1

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

Ligand PDB entry

ChEMBL 29

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)