Ligand profile

CHEMBL5641913

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P36888 Formula C₂₄H₂₇N₇O₂
pchembl 10.21 ~0.1 nM
Mol. weight 445.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5641913
UniProt (similar protein)
P36888
pchembl
10.210 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.53 Da
LogP (Crippen) 2.55
H-bond donors 4
H-bond acceptors 6
TPSA 124.95 Ų
Rotatable bonds 4
Aromatic rings 4 / 6
Heavy atoms 33
Fraction sp³ C 0.38
Formula C₂₄H₂₇N₇O₂

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 124.9
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 445.5
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 124.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H]1CC[C@H](NC(=O)c2ccc3[nH]nc(-c4nc5ccc(N6CCOCC6)cc5[nH]4)c3c2)C1
InChI 
InChI=1S/C24H27N7O2/c25-15-2-3-16(12-15)26-24(32)14-1-5-19-18(11-14)22(30-29-19)23-27-20-6-4-17(13-21(20)28-23)31-7-9-33-10-8-31/h1,4-6,11,13,15-16H,2-3,7-10,12,25H2,(H,26,32)(H,27,28)(H,29,30)/t15-,16+/m1/s1
InChIKey 
POHHLTTZWUKBKM-CVEARBPZSA-N

Provenance

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

Method
LigQ domain
Source
ChEMBL
Curation
pdb_similarity_tanimoto
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 233

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

Ligand PDB entry

ChEMBL 99

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)