Ligand profile

IMJ

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05433 — Enoyl-[acyl-carrier-protein] reductase [NADH]

Via homolog UniProt P44432 Formula C₂₃H₂₄N₄O₂
pchembl 6.41 ~389.0 nM
Mol. weight 388.47 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
IMJ
UniProt (similar protein)
P44432
pchembl
6.410 (~389.0 nM)
Target protein
KP13_05433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.47 Da
LogP (Crippen) 3.44
H-bond donors 1
H-bond acceptors 4
TPSA 67.23 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 29
Fraction sp³ C 0.26
Formula C₂₃H₂₄N₄O₂

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 67.2
  • −1 ≤ LogP ≤ 5 3.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.5
  • LogP ≤ 5 3.44
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 67.2
PAINS Alert

Matches PAINS filter: indol_3yl_alk(461). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)CC4
InChI 
InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+
InChIKey 
PVNPCRMKZHRPEV-DHZHZOJOSA-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
PF13561

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_05433.

PDB 17

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

Ligand PDB entry

ChEMBL 59

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)