Ligand profile

O2K

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

Bound to: P10721

Via homolog PDB 6xva UniProt P10721-4 Formula C₂₉H₃₀N₄O₅
Mol. weight 514.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
O2K
PDB
6xva
UniProt (similar protein)
P10721-4
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 514.58 Da
LogP (Crippen) 4.96
H-bond donors 2
H-bond acceptors 7
TPSA 111.67 Ų
Rotatable bonds 10
Aromatic rings 4 / 4
Heavy atoms 38
Fraction sp³ C 0.24
Formula C₂₉H₃₀N₄O₅

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 111.7
  • −1 ≤ LogP ≤ 5 4.96
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 514.6
  • LogP ≤ 5 4.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 111.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)NCc1cc(cc(c1)NC(=O)Cc2c(cc(cn2)Oc3ccnc4c3ccc(c4)OC)OC)C
InChI 
InChI=1S/C29H30N4O5/c1-5-28(34)32-16-19-10-18(2)11-20(12-19)33-29(35)15-25-27(37-4)14-22(17-31-25)38-26-8-9-30-24-13-21(36-3)6-7-23(24)26/h6-14,17H,5,15-16H2,1-4H3,(H,32,34)(H,33,35)
InChIKey 
MXZGKLMWAXAYIG-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Source
PDB
Binding sites
PF07714

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 232

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

Ligand PDB entry

ChEMBL 100

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)