UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36216027
36216027

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Popular Name: (2R)-N-[[(2S)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-hydroxy-2-phe (2R)-N-[[(2S)-5-(2-fluorophenyl)…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 600 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 600 0.28 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 7 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) 2.79 9.63 -35.47 3 5 1 67 418.492 5 ↓
Hi High (pH 8-9.5) 2.79 9.02 -13.48 2 5 0 65 417.484 5 ↓

Analogs

36216024
36216024

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-hydroxy-2-phe (2R)-N-[[(2R)-5-(2-fluorophenyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 600 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 600 0.28 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 7 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) 2.79 9.61 -35.66 3 5 1 67 418.492 5 ↓
Hi High (pH 8-9.5) 2.79 9.02 -13.44 2 5 0 65 417.484 5 ↓

Parameters Provided:

ring.id = 87240
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 = 87240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87240&filter.purchasability=annotated

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