Ligand profile

CHEMBL4226456

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04951 — hypothetical protein

Via homolog UniProt Q9BQ69 Formula C₂₈H₂₉N₇O₇
Mol. weight 575.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4226456
UniProt (similar protein)
Q9BQ69
Target protein
KP13_04951

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 575.58 Da
LogP (Crippen) 0.04
H-bond donors 6
H-bond acceptors 12
TPSA 206.97 Ų
Rotatable bonds 8
Aromatic rings 4 / 6
Heavy atoms 42
Fraction sp³ C 0.32
Formula C₂₈H₂₉N₇O₇

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 207.0
  • −1 ≤ LogP ≤ 5 0.04
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 575.6
  • LogP ≤ 5 0.04
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 207.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)[C@H](CO)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C28H29N7O7/c29-24-21-25(32-12-31-24)35(13-33-21)27-23(38)22(37)20(42-27)9-30-26(39)19(10-36)34-28(40)41-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,12-13,18-20,22-23,27,36-38H,9-11H2,(H,30,39)(H,34,40)(H2,29,31,32)/t19-,20+,22+,23+,27+/m0/s1
InChIKey 
RJOGUMDUUNCFKE-KKSWQLCSSA-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
Activity
Active
Binding sites
PF01661

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04951.

PDB 4

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

Ligand PDB entry

ChEMBL 3

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)