UCSF

ZINC27061988

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 20 No

Popular Name: (1S,4S)-3,3-dimethyl-2-methylene-N'-phenyl-norbornane-1-carbohydrazide (1S,4S)-3,3-dimethyl-2-methylene…

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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) 3.59 8.07 -6.97 2 3 0 41 270.376 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2RX7-2-E P2X Purinoceptor 7 (cluster #2 Of 2), Eukaryotic Eukaryotes 50 0.51 Binding ≤ 10μM
P2RX7-1-E P2X Purinoceptor 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.51 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 50.1187234 0.51 Binding ≤ 1μM
P2RX7_RAT Q64663 P2X Purinoceptor 7, Rat 50.1187234 0.51 Binding ≤ 10μM
P2RX7_HUMAN Q99572 P2X Purinoceptor 7, Human 50.1187234 0.51 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
The NLRP3 inflammasome

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

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