Warning: session_write_close() [function.session-write-close]: open(/tmp/session/sess_n2t9nnuqjb6ghsuebdbk77ctu0, 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

59713486
59713486
59713490
59713490
59713495
59713495

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[4-[6-[3-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]propyl]-5-me (2S)-2-amino-N-[4-[6-[3-[[(2S)-2…

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 32 0.23 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 26 0.24 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 31.9 0.23 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.1 0.31 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 31.9 0.23 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.1 0.31 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 25.8 0.24 Functional ≤ 10μM
OPRM_CAVPO P97266 Mu Opioid Receptor, Guinea Pig 1.79 0.27 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) 1.64 2.5 -107.62 11 11 2 200 622.811 15 ↓
Hi High (pH 8-9.5) 1.64 1.93 -25.25 9 11 0 196 620.795 15 ↓
Mid Mid (pH 6-8) 1.64 2.18 -62.18 10 11 1 198 621.803 15 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-amino-N-[4-[6-[3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propyl]-5-methyl-2-oxo-1H- (2S)-2-amino-N-[4-[6-[3-[[(2S)-2…

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 924 0.21 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 924.4 0.21 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7.58 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 924.4 0.21 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7.58 0.28 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) 0.14 0.22 -109.87 11 11 2 200 566.703 15 ↓
Hi High (pH 8-9.5) 0.14 -0.44 -25.64 9 11 0 196 564.687 15 ↓
Mid Mid (pH 6-8) 0.14 -0.08 -61.84 10 11 1 198 565.695 15 ↓

Parameters Provided:

ring.id = 87484
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 = 87484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=87484&filter.purchasability=annotated

Embed Link to Results