Ligand profile

CHEMBL4755996

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03893 — Succinate-semialdehyde dehydrogenase [NADP+]

Via homolog UniProt P05091 Formula C₁₇H₁₅Br₂N₃O₂Se
pchembl 6.03 ~933.3 nM
Mol. weight 532.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4755996
UniProt (similar protein)
P05091
pchembl
6.030 (~933.3 nM)
Target protein
KP13_03893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 532.09 Da
LogP (Crippen) 2.85
H-bond donors 2
H-bond acceptors 3
TPSA 87.25 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.12
Formula C₁₇H₁₅Br₂N₃O₂Se

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 87.2
  • −1 ≤ LogP ≤ 5 2.85
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 532.1
  • LogP ≤ 5 2.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 87.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)cc1
InChI 
InChI=1S/C17H14BrN3O2Se.BrH/c18-12-5-6-14-13(7-12)15(22)16(23)21(14)8-10-1-3-11(4-2-10)9-24-17(19)20;/h1-7H,8-9H2,(H3,19,20);1H
InChIKey 
DJMMWIXOYIFBPE-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
Binding sites
PF00171

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_03893.

PDB 15

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)