Ligand profile

CHEMBL5417651

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₂H₂₅N₅O₆

pchembl 6.55 ~281.8 nM

Mol. weight 455.47 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5417651
UniProt (similar protein): P22102
pchembl: 6.550 (~281.8 nM)
Target protein: KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.47 Da

LogP (Crippen) 1.38

H-bond donors 5

H-bond acceptors 7

TPSA 180.40 Å²

Rotatable bonds 11

Aromatic rings 3 / 3

Heavy atoms 33

Fraction sp³ C 0.32

Formula C₂₂H₂₅N₅O₆

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 180.4
−1 ≤ LogP ≤ 5 1.38

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 455.5
LogP ≤ 5 1.38
H-bond donors ≤ 5 5
H-bond acceptors ≤ 10 7

Veber's rules Fail

Rotatable bonds ≤ 10 11
TPSA ≤ 140 Å² 180.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1

InChI

InChI=1S/C22H25N5O6/c23-22-25-15-10-12-27(18(15)20(31)26-22)11-2-1-3-13-4-6-14(7-5-13)19(30)24-16(21(32)33)8-9-17(28)29/h4-7,10,12,16H,1-3,8-9,11H2,(H,24,30)(H,28,29)(H,32,33)(H3,23,25,26,31)/t16-/m0/s1

InChIKey

UBTALGWXQPDADO-INIZCTEOSA-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
Curation: pdb_similarity_tanimoto
Binding sites: PF00551

External resources

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

ChEMBL ChEMBL compound CHEMBL5417651 →
UniProt UniProt P22102 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5417651”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03811.

PDB 23

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

Ligand PDB entry

ChEMBL 73

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)