Ligand profile

CHEMBL4634012

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_15122 — Arabinose-proton symporter

Via homolog UniProt P11169 Formula C₃₂H₃₇N₇O₃
pchembl 6.81 ~154.9 nM
Mol. weight 567.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4634012
UniProt (similar protein)
P11169
pchembl
6.810 (~154.9 nM)
Target protein
KP13_15122

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 567.69 Da
LogP (Crippen) 4.72
H-bond donors 3
H-bond acceptors 8
TPSA 117.29 Ų
Rotatable bonds 8
Aromatic rings 4 / 6
Heavy atoms 42
Fraction sp³ C 0.38
Formula C₃₂H₃₇N₇O₃

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 117.3
  • −1 ≤ LogP ≤ 5 4.72
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 567.7
  • LogP ≤ 5 4.72
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 117.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2CCOC2)CC3)c1
InChI 
InChI=1S/C32H37N7O3/c1-32(2,3)38-29(40)20-42-26-6-4-5-22(15-26)30-36-28-11-13-39(25-12-14-41-19-25)18-27(28)31(37-30)35-24-9-7-21(8-10-24)23-16-33-34-17-23/h4-10,15-17,25H,11-14,18-20H2,1-3H3,(H,33,34)(H,38,40)(H,35,36,37)
InChIKey 
HNFXFISXXNEMAC-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
PF00083

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_15122.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)