Ligand profile

CHEMBL2380649

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04562 — putative oxidoreductase

Via homolog UniProt P16232 Formula C₃₂H₄₁N₇O₄S
pchembl 8.05 ~8.9 nM
Mol. weight 619.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2380649
UniProt (similar protein)
P16232
pchembl
8.050 (~8.9 nM)
Target protein
KP13_04562

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 619.79 Da
LogP (Crippen) 3.04
H-bond donors 2
H-bond acceptors 7
TPSA 132.18 Ų
Rotatable bonds 6
Aromatic rings 2 / 9
Heavy atoms 44
Fraction sp³ C 0.59
Formula C₃₂H₄₁N₇O₄S

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 132.2
  • −1 ≤ LogP ≤ 5 3.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 619.8
  • LogP ≤ 5 3.04
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 132.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChI 
InChI=1S/C32H41N7O4S/c33-30(40)32-17-21-15-22(18-32)29(23(16-21)19-32)35-31(41)39-14-13-38(26-3-1-2-4-27(26)39)28-8-5-24(20-34-28)36-9-11-37(12-10-36)44(42,43)25-6-7-25/h1-5,8,20-23,25,29H,6-7,9-19H2,(H2,33,40)(H,35,41)/t21?,22?,23?,29-,32-
InChIKey 
AKWMGLFHWVBCBK-YUIFXIQYSA-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)