UCSF
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Analogs

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Popular Name: 2-[[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]BLAHyl]acetic 2-[[3,5-difluoro-4-(2,2,2-triflu…

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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) 3.62 4.81 -40.4 1 5 0 63 469.406 6 ↓

Analogs

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Popular Name: N,N-diethyl-3-spiro[chromene-2,4'-piperidine]-4-yl-benzamide N,N-diethyl-3-spiro[chromene-2,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 303 0.33 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 330 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 330 0.32 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 303 0.33 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 330 0.32 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 303 0.33 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) 3.22 11.24 -50.98 2 4 1 46 377.508 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-2-spiro[chromene-2,4'-piperidine]-4-yl-benzamide N,N-diethyl-2-spiro[chromene-2,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 6450 0.26 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 480 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 480 0.32 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 480 0.32 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 6450 0.26 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) 3.20 11.24 -48.53 2 4 1 46 377.508 4 ↓

Parameters Provided:

ring.id = 245911
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 = 245911 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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