Ligand profile

CHEMBL3660751

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P05091 Formula C₃₀H₃₁N₃O₇S

pchembl 8.30 ~5.0 nM

Mol. weight 577.66 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3660751
UniProt (similar protein): P05091
pchembl: 8.300 (~5.0 nM)
Target protein: KP13_03893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 577.66 Da

LogP (Crippen) 3.70

H-bond donors 2

H-bond acceptors 7

TPSA 135.02 Å²

Rotatable bonds 5

Aromatic rings 3 / 5

Heavy atoms 41

Fraction sp³ C 0.37

Formula C₃₀H₃₁N₃O₇S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 135.0
−1 ≤ LogP ≤ 5 3.70

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 577.7
LogP ≤ 5 3.70
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 135.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)OC(=O)NC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=O)cc5)coc4c3)C2)CC1

InChI

InChI=1S/C30H31N3O7S/c1-29(2,3)40-28(36)31-30(13-14-30)27(35)33-16-20(17-33)6-5-19-7-12-23-25(15-19)39-18-24(26(23)34)21-8-10-22(11-9-21)32-41(4,37)38/h7-12,15,18,20,32H,13-14,16-17H2,1-4H3,(H,31,36)

InChIKey

UOPSUVPXQHTHHO-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
Activity: 244372
Binding sites: PF00171

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL3660751 →
UniProt UniProt P05091 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3660751”) →

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)