UCSF

ZINC06245719

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 16th, 2006 21 No

Popular Name: NSP-989 NSP-989

Find On: PubMed — Wikipedia — Google

CAS Number: 304853-42-7

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) 3.40 7.51 -15.48 1 4 0 50 297.383 1 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.11e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.60 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.5 0.62 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.5 0.62 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.15 0.65 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 0.15 0.65 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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

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