Ligand profile

CHEMBL2380647

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₃₁H₄₀N₆O₄S
pchembl 7.68 ~20.9 nM
Mol. weight 592.77 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380647
UniProt (similar protein)
P16232
pchembl
7.680 (~20.9 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) 3.30
H-bond donors 2
H-bond acceptors 7
TPSA 109.32 Ų
Rotatable bonds 5
Aromatic rings 2 / 9
Heavy atoms 42
Fraction sp³ C 0.61
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 109.3
  • −1 ≤ LogP ≤ 5 3.30
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 592.8
  • LogP ≤ 5 3.30
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 109.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)cn2)c2ccccc21
InChI 
InChI=1S/C31H40N6O4S/c38-30(33-29-22-15-21-16-23(29)19-31(39,17-21)18-22)37-14-13-36(26-3-1-2-4-27(26)37)28-8-5-24(20-32-28)34-9-11-35(12-10-34)42(40,41)25-6-7-25/h1-5,8,20-23,25,29,39H,6-7,9-19H2,(H,33,38)/t21?,22?,23?,29-,31-
InChIKey 
UPRHNSFKNOMQKG-FYDKXEAPSA-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)