Ligand profile

1N1

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

Bound to: P10721

Via homolog PDB 4qms UniProt Q9Y6E0-2 Formula C₂₂H₂₆ClN₇O₂S
Mol. weight 488.02 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1N1
PDB
4qms
UniProt (similar protein)
Q9Y6E0-2
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 488.02 Da
LogP (Crippen) 3.31
H-bond donors 3
H-bond acceptors 9
TPSA 106.51 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 33
Fraction sp³ C 0.36
Formula C₂₂H₂₆ClN₇O₂S

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 106.5
  • −1 ≤ LogP ≤ 5 3.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 488.0
  • LogP ≤ 5 3.31
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 106.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
InChI 
InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)
InChIKey 
ZBNZXTGUTAYRHI-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
PF00069

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)