Ligand profile

CHEMBL5406796

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt O70325 Formula C₆₂H₈₃ClN₈O₇S
Mol. weight 1119.91 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5406796
UniProt (similar protein)
O70325
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1119.91 Da
LogP (Crippen) 9.75
H-bond donors 4
H-bond acceptors 11
TPSA 180.51 Ų
Rotatable bonds 24
Aromatic rings 5 / 8
Heavy atoms 79
Fraction sp³ C 0.55
Formula C₆₂H₈₃ClN₈O₇S

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 180.5
  • −1 ≤ LogP ≤ 5 9.75
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1119.9
  • LogP ≤ 5 9.75
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 24
  • TPSA ≤ 140 Ų 180.5
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)N3CCN(CCCCCCCCCCCCCN[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)N1C(=O)CCl
InChI 
InChI=1S/C62H83ClN8O7S/c1-41(43-22-26-45(27-23-43)56-42(2)65-40-79-56)66-58(74)51-36-47(72)39-70(51)60(76)57(62(3,4)5)64-30-18-14-12-10-8-7-9-11-13-15-19-31-68-32-34-69(35-33-68)59(75)46-28-24-44(25-29-46)55-54-49(48-20-16-17-21-50(48)67-54)37-52(61(77)78-6)71(55)53(73)38-63/h16-17,20-29,40-41,47,51-52,55,57,64,67,72H,7-15,18-19,30-39H2,1-6H3,(H,66,74)/t41-,47+,51-,52+,55-,57+/m0/s1
InChIKey 
XQGWKMPLXWKSTO-ZVCIKWEESA-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)