Ligand profile

CHEMBL4759968

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₂H₂₉N₅O₂
pchembl 6.63 ~234.4 nM
Mol. weight 395.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4759968
UniProt (similar protein)
Q6IQ20
pchembl
6.630 (~234.4 nM)
Target protein
KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 395.51 Da
LogP (Crippen) 1.87
H-bond donors 2
H-bond acceptors 6
TPSA 81.59 Ų
Rotatable bonds 8
Aromatic rings 2 / 4
Heavy atoms 29
Fraction sp³ C 0.50
Formula C₂₂H₂₉N₅O₂

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 81.6
  • −1 ≤ LogP ≤ 5 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 395.5
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 81.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CC[C@H](O)C2)n1
InChI 
InChI=1S/C22H29N5O2/c1-26(11-9-16-5-3-2-4-6-16)22-24-19(21(29)23-14-17-7-8-17)13-20(25-22)27-12-10-18(28)15-27/h2-6,13,17-18,28H,7-12,14-15H2,1H3,(H,23,29)/t18-/m0/s1
InChIKey 
UOPDRTDZPPOXDV-SFHVURJKSA-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)