Ligand profile

CHEMBL1773877

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03684 — Ubiquinol oxidase subunit 1

Via homolog UniProt P00395 Formula C₃₅H₂₉FN₄O₅
pchembl 6.62 ~239.9 nM
Mol. weight 604.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1773877
UniProt (similar protein)
P00395
pchembl
6.620 (~239.9 nM)
Target protein
KP13_03684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 604.64 Da
LogP (Crippen) 5.84
H-bond donors 1
H-bond acceptors 7
TPSA 105.09 Ų
Rotatable bonds 5
Aromatic rings 5 / 7
Heavy atoms 45
Fraction sp³ C 0.20
Formula C₃₅H₂₉FN₄O₅

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 105.1
  • −1 ≤ LogP ≤ 5 5.84
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 604.6
  • LogP ≤ 5 5.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 105.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChI 
InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
InChIKey 
MAZYNSFCRNJVOU-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
Binding sites
PF00115

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_03684.

PDB 30

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

Ligand PDB entry

ChEMBL 8

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)