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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-chlorophenyl)-N-[cyclopropylmethyl(oxo)BLAHyl]prop-2-enamide (E)-3-(4-chlorophenyl)-N-[cyclop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.30 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 12 0.32 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 36.8 0.30 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 11.9 0.32 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.54 0.37 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 36.8 0.30 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 11.9 0.32 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.54 0.37 Binding ≤ 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) 4.61 13.82 -43.04 2 5 1 60 490.023 5 ↓
Hi High (pH 8-9.5) 4.61 12.01 -8.8 1 5 0 59 489.015 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(cyclopropylmethyl-methoxy-oxo-BLAHyl)-3-(o-tolyl)prop-2-enamide (E)-N-(cyclopropylmethyl-methoxy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.29 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.33 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2.3 0.33 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 2.1 0.33 Binding ≤ 1μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.2 0.37 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 2.3 0.33 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 2.1 0.33 Binding ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 0.2 0.37 Binding ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 20.9 0.29 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 1.8 0.33 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 2.6 0.32 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) 3.97 12.32 -47.32 2 6 1 69 499.631 6 ↓
Hi High (pH 8-9.5) 3.97 10.75 -11.83 1 6 0 68 498.623 6 ↓

Analogs

36221604
36221604

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-(4-chlorophenyl)-N-(cyclopropylmethyl-methoxy-oxo-BLAHyl)prop-2-enamide (E)-3-(4-chlorophenyl)-N-(cyclop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.42 14.29 -52.38 2 6 1 69 520.049 6 ↓

Analogs

40567315
40567315
40567404
40567404
49785843
49785843
49785844
49785844
49785845
49785845

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-N-(cyclopropylmethyl-hydroxy-oxo-BLAHyl)-3-(p-tolyl)prop-2-enamide (E)-N-(cyclopropylmethyl-hydroxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.89 11.89 -52.97 3 6 1 80 485.604 5 ↓

Parameters Provided:

ring.id = 163310
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 = 163310 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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