Ligand profile

CHEMBL4764089

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₃₀H₃₆N₆O₂
pchembl 6.00 ~1.0 µM
Mol. weight 512.66 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4764089
UniProt (similar protein)
Q6IQ20
pchembl
6.000 (~1.0 µM)
Target protein
KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 512.66 Da
LogP (Crippen) 3.52
H-bond donors 1
H-bond acceptors 7
TPSA 73.83 Ų
Rotatable bonds 8
Aromatic rings 3 / 6
Heavy atoms 38
Fraction sp³ C 0.43
Formula C₃₀H₃₆N₆O₂

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 73.8
  • −1 ≤ LogP ≤ 5 3.52
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 512.7
  • LogP ≤ 5 3.52
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 73.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)C(c3ccccc3)C2)n1
InChI 
InChI=1S/C30H36N6O2/c37-29(31-20-23-11-12-23)26-19-28(34-15-17-38-18-16-34)33-30(32-26)36-14-13-35(21-24-7-3-1-4-8-24)27(22-36)25-9-5-2-6-10-25/h1-10,19,23,27H,11-18,20-22H2,(H,31,37)
InChIKey 
XNYQHUJXVGFJMU-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)