Ligand profile

CHEMBL2380646

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₃₀H₃₈N₆O₃
pchembl 7.19 ~64.6 nM
Mol. weight 530.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380646
UniProt (similar protein)
P16232
pchembl
7.190 (~64.6 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 530.67 Da
LogP (Crippen) 3.36
H-bond donors 2
H-bond acceptors 6
TPSA 92.25 Ų
Rotatable bonds 3
Aromatic rings 2 / 8
Heavy atoms 39
Fraction sp³ C 0.57
Formula C₃₀H₃₈N₆O₃

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 92.3
  • −1 ≤ LogP ≤ 5 3.36
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 530.7
  • LogP ≤ 5 3.36
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 92.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChI 
InChI=1S/C30H38N6O3/c1-20(37)33-8-10-34(11-9-33)24-6-7-27(31-19-24)35-12-13-36(26-5-3-2-4-25(26)35)29(38)32-28-22-14-21-15-23(28)18-30(39,16-21)17-22/h2-7,19,21-23,28,39H,8-18H2,1H3,(H,32,38)/t21?,22?,23?,28-,30-
InChIKey 
VANVYRKGPFYCRZ-RLOPOPLLSA-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)