Ligand profile

2BC

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

Bound to: KP13_01799 — (3R)-hydroxymyristoyl-[acyl-carrier-protein] dehydratase

Via homolog PDB 3dp0 UniProt Q5G940 Formula C₁₈H₁₂Br₂N₂O₃
Mol. weight 464.11 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
2BC
PDB
3dp0
UniProt (similar protein)
Q5G940
Target protein
KP13_01799

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 464.11 Da
LogP (Crippen) 4.54
H-bond donors 3
H-bond acceptors 4
TPSA 81.92 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.00
Formula C₁₈H₁₂Br₂N₂O₃

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 81.9
  • −1 ≤ LogP ≤ 5 4.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 464.1
  • LogP ≤ 5 4.54
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 81.9
PAINS Alert

Matches PAINS filter: hzone_phenol_A(479). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2cc(ccc2c1)C(=O)N/N=C/c3cc(c(c(c3O)Br)O)Br
InChI 
InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+
InChIKey 
LVLHTGJPIBVDTM-ZVBGSRNCSA-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
PF07977

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_01799.

PDB 20

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

Ligand PDB entry

ChEMBL 5

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)