Ligand profile

CHEMBL5612803

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_31955 — putative glutathione peroxidase

Via homolog UniProt P36969 Formula C₄₇H₅₄Cl₂N₁₂O₇S
Mol. weight 1002.00 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5612803
UniProt (similar protein)
P36969
Target protein
KP13_31955

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1002.00 Da
LogP (Crippen) 6.20
H-bond donors 3
H-bond acceptors 18
TPSA 220.81 Ų
Rotatable bonds 27
Aromatic rings 7 / 7
Heavy atoms 69
Fraction sp³ C 0.36
Formula C₄₇H₅₄Cl₂N₁₂O₇S

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 220.8
  • −1 ≤ LogP ≤ 5 6.20
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1002.0
  • LogP ≤ 5 6.20
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 18
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 220.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(C)cnc(Cn2cnc3c(NCCOCCOCCOCCn4cc(COc5ccc(N(C(=O)CCl)C(C(=O)NCCc6ccccc6)c6cccs6)cc5Cl)nn4)nc(N)nc32)c1C
InChI 
InChI=1S/C47H54Cl2N12O7S/c1-31-26-53-37(32(2)43(31)64-3)28-59-30-54-41-44(55-47(50)56-45(41)59)51-15-17-65-19-21-67-22-20-66-18-16-60-27-34(57-58-60)29-68-38-12-11-35(24-36(38)49)61(40(62)25-48)42(39-10-7-23-69-39)46(63)52-14-13-33-8-5-4-6-9-33/h4-12,23-24,26-27,30,42H,13-22,25,28-29H2,1-3H3,(H,52,63)(H3,50,51,55,56)
InChIKey 
OAOHCRQJYNSHJY-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)