Ligand profile

CHEMBL1774043

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03684 — Ubiquinol oxidase subunit 1

Via homolog UniProt P00395 Formula C₃₄H₂₉FN₄O₄

pchembl 6.89 ~128.8 nM

Mol. weight 576.63 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1774043
UniProt (similar protein): P00395
pchembl: 6.890 (~128.8 nM)
Target protein: KP13_03684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 576.63 Da

LogP (Crippen) 6.08

H-bond donors 1

H-bond acceptors 6

TPSA 95.86 Å²

Rotatable bonds 6

Aromatic rings 5 / 6

Heavy atoms 43

Fraction sp³ C 0.18

Formula C₃₄H₂₉FN₄O₄

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 95.9
−1 ≤ LogP ≤ 5 6.08

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 576.6
LogP ≤ 5 6.08
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 95.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1

InChI

InChI=1S/C34H29FN4O4/c1-21-7-12-27(30(35)17-21)31-29(22-8-10-25(43-2)11-9-22)20-36-32(37-31)33(40)39-15-13-38(14-16-39)24-18-23-5-3-4-6-26(23)28(19-24)34(41)42/h3-12,17-20H,13-16H2,1-2H3,(H,41,42)

InChIKey

SLFCKQWVMXDHDU-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.

ChEMBL ChEMBL compound CHEMBL1774043 →
UniProt UniProt P00395 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1774043”) →

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)