Ligand profile

CHEMBL5612518

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₄₈H₅₃Cl₂N₁₃O₅S
Mol. weight 995.01 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5612518
UniProt (similar protein)
P36969
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 995.01 Da
LogP (Crippen) 6.78
H-bond donors 3
H-bond acceptors 16
TPSA 213.43 Ų
Rotatable bonds 20
Aromatic rings 7 / 8
Heavy atoms 69
Fraction sp³ C 0.35
Formula C₄₈H₅₃Cl₂N₁₃O₅S

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 213.4
  • −1 ≤ LogP ≤ 5 6.78
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 995.0
  • LogP ≤ 5 6.78
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 16
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 213.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(C)cnc(Cn2cnc3c(NCCC4CCN(C(=O)Cn5cc(COc6ccc(N(C(=O)CCl)C(C(=O)NCCc7ccccc7)c7cccs7)cc6Cl)nn5)CC4)nc(N)nc32)c1C
InChI 
InChI=1S/C48H53Cl2N13O5S/c1-30-24-54-37(31(2)44(30)67-3)26-61-29-55-42-45(56-48(51)57-46(42)61)52-17-13-33-15-19-60(20-16-33)41(65)27-62-25-34(58-59-62)28-68-38-12-11-35(22-36(38)50)63(40(64)23-49)43(39-10-7-21-69-39)47(66)53-18-14-32-8-5-4-6-9-32/h4-12,21-22,24-25,29,33,43H,13-20,23,26-28H2,1-3H3,(H,53,66)(H3,51,52,56,57)
InChIKey 
VHLGVHIKCZCGGM-UHFFFAOYSA-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
Activity
Active
Binding sites
PF00255

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_31955.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 52

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)