Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_mn71fqa3reu8veuqqp5vca0nc3, O_RDWR) failed: No such file or directory (2) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109

Warning: session_write_close() [function.session-write-close]: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/tmp/session) in /domains/zinc12/htdocs/lib/zinc/user/ZincAuthentication.php on line 109
Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36215633
36215633
36215637
36215637
36215639
36215639

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[(1S,7R,10R)-7-benzyl-10-isobutyl-2,5,8,11-tetraoxo-3,6,9,12-tetrazacyclotridec-1-yl] (2R)-2-amino-N-[(1S,7R,10R)-7-be…

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 54 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.24 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.24 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 118 0.24 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 95.8 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 118 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 95.8 0.24 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 73.1 0.24 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 23.4 0.26 Functional ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 53.2 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) -0.19 1.36 -69.94 9 12 1 193 567.667 8 ↓
Mid Mid (pH 6-8) -0.19 1.04 -19.23 8 12 0 192 566.659 8 ↓

Analogs

36215637
36215637
36215639
36215639
36215630
36215630

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[(1S,7R,10S)-7-benzyl-10-isobutyl-2,5,8,11-tetraoxo-3,6,9,12-tetrazacyclotridec-1-yl] (2R)-2-amino-N-[(1S,7R,10S)-7-be…

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 54 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.24 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.24 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 118 0.24 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 95.8 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 118 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 95.8 0.24 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 73.1 0.24 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 23.4 0.26 Functional ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 53.2 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) -0.19 1.52 -66.34 9 12 1 193 567.667 8 ↓
Mid Mid (pH 6-8) -0.19 1.2 -17.2 8 12 0 192 566.659 8 ↓

Analogs

36215639
36215639
36215630
36215630
36215633
36215633

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[(1R,7R,10R)-7-benzyl-10-isobutyl-2,5,8,11-tetraoxo-3,6,9,12-tetrazacyclotridec-1-yl] (2R)-2-amino-N-[(1R,7R,10R)-7-be…

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 54 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.24 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.24 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 118 0.24 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 95.8 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 118 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 95.8 0.24 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 73.1 0.24 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 23.4 0.26 Functional ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 53.2 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) -0.19 1.25 -61.13 9 12 1 193 567.667 8 ↓
Mid Mid (pH 6-8) -0.19 0.93 -16.04 8 12 0 192 566.659 8 ↓

Analogs

36215630
36215630
36215633
36215633

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-amino-N-[(1R,7R,10S)-7-benzyl-10-isobutyl-2,5,8,11-tetraoxo-3,6,9,12-tetrazacyclotridec-1-yl] (2R)-2-amino-N-[(1R,7R,10S)-7-be…

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 54 0.25 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 96 0.24 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 73 0.24 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 23 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 118 0.24 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 95.8 0.24 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 118 0.24 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 95.8 0.24 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 73.1 0.24 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 23.4 0.26 Functional ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 53.2 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) -0.19 1.41 -59.12 9 12 1 193 567.667 8 ↓
Mid Mid (pH 6-8) -0.19 1.09 -14.5 8 12 0 192 566.659 8 ↓

Parameters Provided:

ring.id = 86883
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 = 86883 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=86883&filter.purchasability=annotated

Embed Link to Results