Ligand profile

CHEMBL38902

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₁₉H₂₅N₆O₇P

pchembl 7.33 ~46.8 nM

Mol. weight 480.42 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL38902
UniProt (similar protein): Q64737
pchembl: 7.330 (~46.8 nM)
Target protein: KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 480.42 Da

LogP (Crippen) 0.21

H-bond donors 8

H-bond acceptors 9

TPSA 220.02 Å²

Rotatable bonds 9

Aromatic rings 2 / 3

Heavy atoms 33

Fraction sp³ C 0.37

Formula C₁₉H₂₅N₆O₇P

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 220.0
−1 ≤ LogP ≤ 5 0.21

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 480.4
LogP ≤ 5 0.21
H-bond donors ≤ 5 8
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 220.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)NC(CCP(=O)(O)O)C(=O)O)cc1)C2

InChI

InChI=1S/C19H25N6O7P/c20-19-24-15-13(17(27)25-19)7-10(9-22-15)8-21-12-3-1-11(2-4-12)16(26)23-14(18(28)29)5-6-33(30,31)32/h1-4,10,14,21H,5-9H2,(H,23,26)(H,28,29)(H2,30,31,32)(H4,20,22,24,25,27)

InChIKey

SGOILMDABCVEJA-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
Curation: pdb_similarity_tanimoto
Binding sites: PF00551

External resources

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

ChEMBL ChEMBL compound CHEMBL38902 →
UniProt UniProt Q64737 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL38902”) →

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)