UCSF

ZINC26671979

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2009 27 No

Popular Name: (3Z)-N-(p-tolylmethyl)-3-(p-tolylmethylimino)isoindol-1-amine (3Z)-N-(p-tolylmethyl)-3-(p-toly…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.77 13.51 -24.34 2 3 1 39 354.477 5 ↓
Mid Mid (pH 6-8) 5.95 13.76 -100.81 3 3 2 44 355.485 4 ↓
Mid Mid (pH 6-8) 5.77 13.99 -101.51 3 3 2 40 355.485 5 ↓
Mid Mid (pH 6-8) 5.95 11.61 -7.86 1 3 0 41 353.469 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C3AR-1-E C3a Anaphylatoxin Chemotactic Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.30 Binding ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 2000 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C3AR_HUMAN Q16581 C3a Anaphylatoxin Chemotactic Receptor, Human 1700 0.30 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 2000 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Peptide ligand-binding receptors

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.