Ligand profile

BNU

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

Bound to: KP13_04768 — MATE family transport protein

Via homolog PDB 3vvp UniProt Q8U2X0 Formula C₁₆H₁₈BrN₃O₃
Mol. weight 380.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BNU
PDB
3vvp
UniProt (similar protein)
Q8U2X0
Target protein
KP13_04768

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 380.24 Da
LogP (Crippen) 1.89
H-bond donors 2
H-bond acceptors 5
TPSA 74.57 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.38
Formula C₁₆H₁₈BrN₃O₃

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 74.6
  • −1 ≤ LogP ≤ 5 1.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 380.2
  • LogP ≤ 5 1.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN1C=C(C(=O)c2c1cc(c(c2)Br)N3CCNCC3)C(=O)O
InChI 
InChI=1S/C16H18BrN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)
InChIKey 
DAPHRWWQHCSXBW-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
PDB
Binding sites
PF01554

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_04768.

PDB 4

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

Ligand PDB entry

ChEMBL 4

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)