Ligand profile

CHEMBL4750396

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₈H₃₃N₅O₃
pchembl 6.22 ~602.6 nM
Mol. weight 487.60 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4750396
UniProt (similar protein)
Q6IQ20
pchembl
6.220 (~602.6 nM)
Target protein
KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 487.60 Da
LogP (Crippen) 3.92
H-bond donors 1
H-bond acceptors 7
TPSA 79.82 Ų
Rotatable bonds 10
Aromatic rings 3 / 5
Heavy atoms 36
Fraction sp³ C 0.39
Formula C₂₈H₃₃N₅O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 79.8
  • −1 ≤ LogP ≤ 5 3.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 487.6
  • LogP ≤ 5 3.92
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 79.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCc1ccccc1Oc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChI 
InChI=1S/C28H33N5O3/c1-32(14-13-22-7-5-6-10-25(22)36-23-8-3-2-4-9-23)28-30-24(27(34)29-20-21-11-12-21)19-26(31-28)33-15-17-35-18-16-33/h2-10,19,21H,11-18,20H2,1H3,(H,29,34)
InChIKey 
OUXZONHRRXVISP-UHFFFAOYSA-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
PF12706

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_03461.

PDB 4

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

Ligand PDB entry

ChEMBL 35

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)