UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36216334
36216334
36216336
36216336

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Popular Name: 4-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]-benzyl-amino]-3-(methylamino)propyl]phenol 4-[(2S)-2-[[(2S)-2-amino-3-(4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 882 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 882 0.27 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 882 0.27 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) 3.03 5.95 -127.88 7 5 2 88 421.585 11 ↓
Hi High (pH 8-9.5) 3.03 3.87 -6.1 5 5 0 82 419.569 11 ↓
Hi High (pH 8-9.5) 3.03 4.28 -42.32 6 5 1 83 420.577 11 ↓

Analogs

36216336
36216336
36216275
36216275

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Popular Name: 4-[(2S)-2-[benzyl-[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propyl]amino]-3-(methylamino)propyl]pheno 4-[(2S)-2-[benzyl-[(2S)-3-(4-hyd…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1209 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1209 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) 3.94 7.05 -121.99 6 5 2 77 435.612 12 ↓
Hi High (pH 8-9.5) 3.94 6.99 -56.81 5 5 1 72 434.604 12 ↓

Analogs

36216275
36216275

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Popular Name: 4-[(2S)-2-[benzyl-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]amino]-3-(methylamino)propyl]phe 4-[(2S)-2-[benzyl-[(2S)-2-(dimet…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1276 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRM_RAT P33535 Mu Opioid Receptor, Rat 1276 0.25 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) 4.18 9.47 -134.72 5 5 2 65 449.639 12 ↓
Hi High (pH 8-9.5) 4.18 8.53 -51.09 4 5 1 64 448.631 12 ↓

Parameters Provided:

ring.id = 87403
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 = 87403 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87403&filter.purchasability=annotated

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