Ligand profile

B5H

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05435 — putative permease

Via homolog PDB 4d1c UniProt D6R8X8 Formula C₁₀H₇BrN₂O₂
Mol. weight 267.08 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
B5H
PDB
4d1c
UniProt (similar protein)
D6R8X8
Target protein
KP13_05435

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.08 Da
LogP (Crippen) 1.63
H-bond donors 2
H-bond acceptors 2
TPSA 58.20 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₁₀H₇BrN₂O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 58.2
  • −1 ≤ LogP ≤ 5 1.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.1
  • LogP ≤ 5 1.63
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 58.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)Br)/C=C\2/C(=O)NC(=O)N2
InChI 
InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)5-8-9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)/b8-5-
InChIKey 
CFJZPYYYXHXWSB-YVMONPNESA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02133

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_05435.

PDB 4

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)