UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3989678
3989678

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[(1R)-1-cyclohexyl-2-(isopropylamino [(3S,4R)-1-tert-butyl-4-(2,4-dif…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 310 0.25 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 310 0.25 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 310 0.25 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 240 0.25 Functional ≤ 10μM

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) 5.59 13.86 -96.75 3 5 2 45 520.753 8 ↓
Mid Mid (pH 6-8) 5.59 11.46 -46.22 2 5 1 43 519.745 8 ↓

Analogs

3989678
3989678

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[(1S)-1-cyclohexyl-2-(dipropylamino) [(3S,4R)-1-tert-butyl-4-(2,4-dif…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.23 Binding ≤ 10μM
MC4R-1-E Melanocortin Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 710 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 200 0.23 Binding ≤ 1μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 200 0.23 Binding ≤ 10μM
MC4R_HUMAN P32245 Melanocortin Receptor 4, Human 710 0.22 Functional ≤ 10μM

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) 6.92 17.11 -112.57 2 5 2 32 562.834 11 ↓
Hi High (pH 8-9.5) 6.92 14.05 -10.81 0 5 0 30 560.818 11 ↓
Mid Mid (pH 6-8) 6.92 14.69 -47.61 1 5 1 31 561.826 11 ↓

Parameters Provided:

ring.id = 188162
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 188162 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188162&filter.purchasability=annotated

Embed Link to Results