Ligand profile

CHEMBL2380644

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₃₁H₄₀N₆O₄S
pchembl 7.62 ~24.0 nM
Mol. weight 592.77 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380644
UniProt (similar protein)
P16232
pchembl
7.620 (~24.0 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 592.77 Da
LogP (Crippen) 3.12
H-bond donors 2
H-bond acceptors 6
TPSA 119.29 Ų
Rotatable bonds 5
Aromatic rings 2 / 8
Heavy atoms 42
Fraction sp³ C 0.55
Formula C₃₁H₄₀N₆O₄S

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 119.3
  • −1 ≤ LogP ≤ 5 3.12
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 592.8
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 119.3
PAINS Alert

Matches PAINS filter: anil_di_alk_A(478). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](C(N)=O)(C6)C5)c4ccccc43)cc2)CC1
InChI 
InChI=1S/C31H40N6O4S/c1-42(40,41)35-12-10-34(11-13-35)24-6-8-25(9-7-24)36-14-15-37(27-5-3-2-4-26(27)36)30(39)33-28-22-16-21-17-23(28)20-31(18-21,19-22)29(32)38/h2-9,21-23,28H,10-20H2,1H3,(H2,32,38)(H,33,39)/t21?,22?,23?,28-,31-
InChIKey 
HWRSTJLFROXQGG-TUWUEMEQSA-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)