Ligand profile

CHEMBL2380641

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₂₈H₃₇N₇O₄S
pchembl 7.55 ~28.2 nM
Mol. weight 567.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380641
UniProt (similar protein)
P16232
pchembl
7.550 (~28.2 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 567.72 Da
LogP (Crippen) 2.17
H-bond donors 2
H-bond acceptors 8
TPSA 122.21 Ų
Rotatable bonds 4
Aromatic rings 2 / 8
Heavy atoms 40
Fraction sp³ C 0.61
Formula C₂₈H₃₇N₇O₄S

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 122.2
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 567.7
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 122.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)N1CCN(c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](O)(C6)C5)c4ccccc43)nc2)CC1
InChI 
InChI=1S/C28H37N7O4S/c1-40(38,39)33-8-6-32(7-9-33)22-17-29-26(30-18-22)34-10-11-35(24-5-3-2-4-23(24)34)27(36)31-25-20-12-19-13-21(25)16-28(37,14-19)15-20/h2-5,17-21,25,37H,6-16H2,1H3,(H,31,36)/t19?,20?,21?,25-,28-
InChIKey 
PKGINCVLUORIEU-DTZVNRBHSA-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)