UCSF

ZINC13977324

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 34 Yes

Popular Name: (+)-ZK 216348 (+)-ZK 216348

Find On: PubMed — Wikipedia — Google

CAS Number: 669073-68-1

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) 4.06 8.38 -20.96 2 7 0 102 476.451 6 ↓
Lo Low (pH 4.5-6) 4.69 6.34 -36.26 3 7 1 107 477.459 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 631 0.26 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.34 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 79 0.29 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.32 Binding ≤ 10μM
Z80954-1-O HFF (Foreskin Fibroblasts) (cluster #1 Of 4), Other Other 91 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 630.957344 0.26 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 19.9526231 0.32 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 38 0.31 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 19 0.32 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 630.957344 0.26 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 19.9526231 0.32 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 38 0.31 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 19 0.32 Binding ≤ 10μM
Z80954 Z80954 HFF (Foreskin Fibroblasts) 59 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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