UCSF

ZINC00985585

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 28 No

Popular Name: 6-amino-4-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile 6-amino-4-[4-(dimethylamino)phen…

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Other Names:

MFCD02764475

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) 3.45 6.26 -9.27 3 6 0 91 371.444 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MDR1-2-E P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 3080 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MDR1_HUMAN P08183 P-glycoprotein 1, Human 3080 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Abacavir transmembrane transport
ABC-family proteins mediated transport

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