Ligand profile

CHEMBL2380645

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₃₂H₄₄N₆O₂
pchembl 7.75 ~17.8 nM
Mol. weight 544.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380645
UniProt (similar protein)
P16232
pchembl
7.750 (~17.8 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 544.74 Da
LogP (Crippen) 4.61
H-bond donors 2
H-bond acceptors 6
TPSA 75.18 Ų
Rotatable bonds 3
Aromatic rings 2 / 8
Heavy atoms 40
Fraction sp³ C 0.62
Formula C₃₂H₄₄N₆O₂

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 75.2
  • −1 ≤ LogP ≤ 5 4.61
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 544.7
  • LogP ≤ 5 4.61
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 75.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChI 
InChI=1S/C32H44N6O2/c1-31(2,3)36-12-10-35(11-13-36)25-8-9-28(33-21-25)37-14-15-38(27-7-5-4-6-26(27)37)30(39)34-29-23-16-22-17-24(29)20-32(40,18-22)19-23/h4-9,21-24,29,40H,10-20H2,1-3H3,(H,34,39)/t22?,23?,24?,29-,32-
InChIKey 
ZZEYSMIXPZBSHT-ONYGXQJISA-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
PF00106

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_04562.

PDB 2

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)