Ligand profile

CHEMBL555456

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00107 — 4-hydroxybenzoate transporter

Via homolog UniProt P0A0J7 Formula C₃₅H₃₀BrN₃O₇
Mol. weight 684.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL555456
UniProt (similar protein)
P0A0J7
Target protein
KP13_00107

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 684.54 Da
LogP (Crippen) 3.47
H-bond donors 1
H-bond acceptors 7
TPSA 108.96 Ų
Rotatable bonds 7
Aromatic rings 5 / 8
Heavy atoms 46
Fraction sp³ C 0.23
Formula C₃₅H₃₀BrN₃O₇

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 109.0
  • −1 ≤ LogP ≤ 5 3.47
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 684.5
  • LogP ≤ 5 3.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 109.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC1=C(OC)c2c[n+]3c(c(OCc4ccccc4-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c2CC1)-c1cc2c(cc1CC3)OCO2.[Br-]
InChI 
InChI=1S/C35H30N3O7.BrH/c1-41-30-10-8-25-27(34(30)42-2)17-37-12-11-20-15-31-32(45-19-44-31)16-26(20)33(37)35(25)43-18-21-5-3-4-6-24(21)29-14-22-13-23(38(39)40)7-9-28(22)36-29;/h3-7,9,13-17,36H,8,10-12,18-19H2,1-2H3;1H/q+1;/p-1
InChIKey 
JUOSYVNGIDDVHX-UHFFFAOYSA-M

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.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00107.

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)