Ligand profile

CHEMBL5405464

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₅₂H₆₄ClN₇O₇
Mol. weight 934.58 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5405464
UniProt (similar protein)
P36969
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 934.58 Da
LogP (Crippen) 7.34
H-bond donors 3
H-bond acceptors 9
TPSA 164.46 Ų
Rotatable bonds 20
Aromatic rings 4 / 8
Heavy atoms 67
Fraction sp³ C 0.50
Formula C₅₂H₆₄ClN₇O₇

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 164.5
  • −1 ≤ LogP ≤ 5 7.34
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 934.6
  • LogP ≤ 5 7.34
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 164.5
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(CCCCCCCCCCCCCNc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)N1C(=O)CCl
InChI 
InChI=1S/C52H64ClN7O7/c1-67-52(66)44-32-39-37-16-11-12-18-42(37)55-47(39)48(60(44)46(62)33-53)35-20-22-36(23-21-35)50(64)58-30-28-57(29-31-58)27-14-10-8-6-4-2-3-5-7-9-13-26-54-41-19-15-17-38-40(41)34-59(51(38)65)43-24-25-45(61)56-49(43)63/h11-12,15-23,43-44,48,54-55H,2-10,13-14,24-34H2,1H3,(H,56,61,63)/t43?,44-,48+/m1/s1
InChIKey 
WTMGBRQUTXPEQV-PEEVFNJXSA-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)