Ligand profile

CHEMBL5570241

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₄₈H₄₅Cl₂N₉O₇S
pchembl 6.27 ~537.0 nM
Mol. weight 962.92 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5570241
UniProt (similar protein)
P36969
pchembl
6.270 (~537.0 nM)
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 962.92 Da
LogP (Crippen) 7.36
H-bond donors 4
H-bond acceptors 13
TPSA 190.40 Ų
Rotatable bonds 20
Aromatic rings 6 / 8
Heavy atoms 67
Fraction sp³ C 0.23
Formula C₄₈H₄₅Cl₂N₉O₇S

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 190.4
  • −1 ≤ LogP ≤ 5 7.36
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 962.9
  • LogP ≤ 5 7.36
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 190.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/OCCCNC(=O)CCn1cc(COc2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3cccs3)cc2Cl)nn1
InChI 
InChI=1S/C48H45Cl2N9O7S/c1-64-33-15-16-34-38(26-33)54-47(62)43(34)45-44(35-11-5-6-12-37(35)53-45)56-66-23-8-20-51-41(60)19-22-58-28-31(55-57-58)29-65-39-17-14-32(25-36(39)50)59(42(61)27-49)46(40-13-7-24-67-40)48(63)52-21-18-30-9-3-2-4-10-30/h2-7,9-17,24-26,28,46,53H,8,18-23,27,29H2,1H3,(H,51,60)(H,52,63)(H,54,62)/b45-43-,56-44+
InChIKey 
ZFOXIJRTZOAGDX-KIVOXPNPSA-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
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)