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Analogs

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Popular Name: N,N-dibenzyl-(cyclopropylmethyl)-methyl-BLAHdiamine N,N-dibenzyl-(cyclopropylmethyl)…

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Activity (Go SEA)

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 49 0.27 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 31 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 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) 6.78 15.92 -42.35 2 3 1 29 502.726 7 ↓
Mid Mid (pH 6-8) 6.78 14.25 -5.94 1 3 0 28 501.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dibenzyl-(cyclopropylmethyl)-methyl-BLAHdiamine N,N-dibenzyl-(cyclopropylmethyl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 49 0.27 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 31 0.28 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 49 0.27 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 31 0.28 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 7 0.30 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) 6.78 16.65 -41.2 2 3 1 29 502.726 7 ↓
Mid Mid (pH 6-8) 6.78 14.81 -6.35 1 3 0 28 501.718 7 ↓

Parameters Provided:

ring.id = 163294
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 = 163294 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=163294&filter.purchasability=annotated

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