Ligand profile

CHEMBL4795197

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₁H₂₅N₅O₂
pchembl 6.04 ~912.0 nM
Mol. weight 379.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4795197
UniProt (similar protein)
Q6IQ20
pchembl
6.040 (~912.0 nM)
Target protein
KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.46 Da
LogP (Crippen) 1.36
H-bond donors 1
H-bond acceptors 6
TPSA 70.59 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.38
Formula C₂₁H₂₅N₅O₂

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 70.6
  • −1 ≤ LogP ≤ 5 1.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.5
  • LogP ≤ 5 1.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 70.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChI 
InChI=1S/C21H25N5O2/c1-3-10-22-20(27)18-16-19(26-12-14-28-15-13-26)24-21(23-18)25(2)11-9-17-7-5-4-6-8-17/h1,4-8,16H,9-15H2,2H3,(H,22,27)
InChIKey 
BSRSJVAZBNNMFV-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)