Ligand profile

CHEMBL5976551

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₃₂H₃₇N₅O₃

pchembl 8.26 ~5.5 nM

Mol. weight 539.68 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL5976551
UniProt (similar protein): P15559
pchembl: 8.260 (~5.5 nM)
Target protein: VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 539.68 Da

LogP (Crippen) 5.57

H-bond donors 1

H-bond acceptors 7

TPSA 93.37 Å²

Rotatable bonds 6

Aromatic rings 4 / 6

Heavy atoms 40

Fraction sp³ C 0.44

Formula C₃₂H₃₇N₅O₃

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 93.4
−1 ≤ LogP ≤ 5 5.57

Lipinski's Rule of Five Fail 2 violations

MW ≤ 500 Da 539.7
LogP ≤ 5 5.57
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 93.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC[C@@H]1CN(C2CCc3ccc(C(c4ccc5c(nnn5C)c4C)C(C)(C)C(=O)O)cc32)Cc2cnccc2O1

InChI

InChI=1S/C32H37N5O3/c1-6-23-18-37(17-22-16-33-14-13-28(22)40-23)26-11-9-20-7-8-21(15-25(20)26)29(32(3,4)31(38)39)24-10-12-27-30(19(24)2)34-35-36(27)5/h7-8,10,12-16,23,26,29H,6,9,11,17-18H2,1-5H3,(H,38,39)/t23-,26?,29?/m1/s1

InChIKey

BWRIOHMCGQTYDY-DVLQASKZSA-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: 763318
Binding sites: PF02525

External resources

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

ChEMBL ChEMBL compound CHEMBL5976551 →
UniProt UniProt P15559 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL5976551”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2684.

PDB 60

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)