UCSF

ZINC49576957

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2010 21 No

Popular Name: 3-[[(1R)-1-phenylethyl]amino]-4-(1H-pyrazol-5-ylamino)cyclobut-3-ene-1,2-dione 3-[[(1R)-1-phenylethyl]amino]-4-…

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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) 0.38 4.06 -8.81 2 6 0 87 282.303 4 ↓
Mid Mid (pH 6-8) 0.38 4 -9.48 2 6 0 87 282.303 4 ↓
Mid Mid (pH 6-8) 0.38 4.09 -9.88 2 6 0 87 282.303 4 ↓
Mid Mid (pH 6-8) 0.38 4.03 -10.95 2 6 0 87 282.303 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 0.1 0.67 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
Miscellaneous substrates
Xenobiotics

Rings

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

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