Ligand profile

CHEMBL4435608

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₁H₂₂N₆O₇

Mol. weight 470.44 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4435608
UniProt (similar protein): P22102
Target protein: KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.44 Da

LogP (Crippen) 0.15

H-bond donors 6

H-bond acceptors 7

TPSA 211.57 Å²

Rotatable bonds 9

Aromatic rings 3 / 3

Heavy atoms 34

Fraction sp³ C 0.24

Formula C₂₁H₂₂N₆O₇

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 211.6
−1 ≤ LogP ≤ 5 0.15

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 470.4
LogP ≤ 5 0.15
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 7

Veber's rules Fail

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 211.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1

InChI

InChI=1S/C21H22N6O7/c1-27(9-12-8-13-16(23-12)25-21(22)26-18(13)31)19(32)11-4-2-10(3-5-11)17(30)24-14(20(33)34)6-7-15(28)29/h2-5,8,14H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,33,34)(H4,22,23,25,26,31)/t14-/m0/s1

InChIKey

WGEYLZWUJAEXSI-AWEZNQCLSA-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: Active
Curation: pdb_similarity_tanimoto
Binding sites: PF00551

External resources

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

ChEMBL ChEMBL compound CHEMBL4435608 →
UniProt UniProt P22102 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4435608”) →

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)