Ligand profile

CHEMBL1891367

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4906 — drug resistance transporter, Bcr/CflA subfamily protein

Via homolog UniProt P28873 Formula C₃₂H₃₀BrF₃N₆O₃

Mol. weight 683.53 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1891367
UniProt (similar protein): P28873
Target protein: VK055_4906

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 683.53 Da

LogP (Crippen) 5.77

H-bond donors 2

H-bond acceptors 7

TPSA 101.90 Å²

Rotatable bonds 6

Aromatic rings 4 / 6

Heavy atoms 45

Fraction sp³ C 0.25

Formula C₃₂H₃₀BrF₃N₆O₃

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 101.9
−1 ≤ LogP ≤ 5 5.77

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 683.5
LogP ≤ 5 5.77
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 101.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccc(Br)cc1

InChI

InChI=1S/C30H29BrN6O.C2HF3O2/c31-24-13-11-23(12-14-24)20-37-27-28(34-26(30(37)38)19-22-7-3-1-4-8-22)32-21-33-29(27)36-17-15-35(16-18-36)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,21,26H,15-20H2,(H,32,33,34);(H,6,7)

InChIKey

VPKDJPDXCGSRNJ-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: PF07690

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL1891367 →
UniProt UniProt P28873 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1891367”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4906.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)