Ligand profile

CHEMBL2380642

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₉H₃₈N₆O₄S
pchembl 7.80 ~15.8 nM
Mol. weight 566.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380642
UniProt (similar protein)
P16232
pchembl
7.800 (~15.8 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 566.73 Da
LogP (Crippen) 2.77
H-bond donors 2
H-bond acceptors 7
TPSA 109.32 Ų
Rotatable bonds 4
Aromatic rings 2 / 8
Heavy atoms 40
Fraction sp³ C 0.59
Formula C₂₉H₃₈N₆O₄S

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 109.3
  • −1 ≤ LogP ≤ 5 2.77
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 566.7
  • LogP ≤ 5 2.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 109.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChI 
InChI=1S/C29H38N6O4S/c1-40(38,39)33-10-8-32(9-11-33)23-6-7-26(30-19-23)34-12-13-35(25-5-3-2-4-24(25)34)28(36)31-27-21-14-20-15-22(27)18-29(37,16-20)17-21/h2-7,19-22,27,37H,8-18H2,1H3,(H,31,36)/t20?,21?,22?,27-,29-
InChIKey 
YVNBAAQRRIKOJV-DCEOMTHXSA-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)