Ligand profile

CHEMBL4203073

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₃₀H₃₀ClN₅O₂
pchembl 7.85 ~14.1 nM
Mol. weight 528.06 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4203073
UniProt (similar protein)
P00352
pchembl
7.850 (~14.1 nM)
Target protein
KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 528.06 Da
LogP (Crippen) 4.64
H-bond donors 0
H-bond acceptors 5
TPSA 80.54 Ų
Rotatable bonds 4
Aromatic rings 3 / 6
Heavy atoms 38
Fraction sp³ C 0.40
Formula C₃₀H₃₀ClN₅O₂

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 80.5
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 528.1
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 80.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CC1(c2ccccc2)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(Cl)cc23)CC1
InChI 
InChI=1S/C30H30ClN5O2/c31-23-8-9-26-24(18-23)27(34-12-10-30(20-32,11-13-34)22-4-2-1-3-5-22)25(19-33-26)29(38)36-16-14-35(15-17-36)28(37)21-6-7-21/h1-5,8-9,18-19,21H,6-7,10-17H2
InChIKey 
ROVLJQANKWYHAE-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_01311.

PDB 11

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)