Ligand profile

CHEMBL2380639

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₃₁H₃₄N₆O₃
pchembl 7.16 ~69.2 nM
Mol. weight 538.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380639
UniProt (similar protein)
P16232
pchembl
7.160 (~69.2 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 538.65 Da
LogP (Crippen) 4.50
H-bond donors 2
H-bond acceptors 6
TPSA 113.68 Ų
Rotatable bonds 5
Aromatic rings 3 / 8
Heavy atoms 40
Fraction sp³ C 0.42
Formula C₃₁H₃₄N₆O₃

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 113.7
  • −1 ≤ LogP ≤ 5 4.50
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 538.7
  • LogP ≤ 5 4.50
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 113.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)nc2)cc1
InChI 
InChI=1S/C31H34N6O3/c1-40-24-8-6-20(7-9-24)23-17-33-29(34-18-23)36-10-11-37(26-5-3-2-4-25(26)36)30(39)35-27-21-12-19-13-22(27)16-31(14-19,15-21)28(32)38/h2-9,17-19,21-22,27H,10-16H2,1H3,(H2,32,38)(H,35,39)/t19?,21?,22?,27-,31-
InChIKey 
SAJCFTZASJAEDN-KISMBWHLSA-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)