UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

40916797
40916797

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Popular Name: 2-methoxyethyl 2-methoxyethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 110 0.30 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 110 0.30 Binding ≤ 1μM
CAN2_PIG P43367 Calpain 2, Pig 100 0.31 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 110 0.30 Binding ≤ 10μM
CAN2_PIG P43367 Calpain 2, Pig 100 0.31 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) 2.94 5.24 -10.39 3 9 0 123 447.532 14 ↓
Hi High (pH 8-9.5) 3.13 3.37 -45.11 2 9 -1 129 446.524 14 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-[2-[2-[2-(2-methoxyethoxy)etho…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 420 0.20 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 420 0.20 Binding ≤ 1μM
CAN2_PIG P43367 Calpain 2, Pig 190 0.21 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 420 0.20 Binding ≤ 10μM
CAN2_PIG P43367 Calpain 2, Pig 190 0.21 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) 2.13 5.93 -17.01 3 13 0 160 623.744 26 ↓
Hi High (pH 8-9.5) 2.31 4.14 -52.13 2 13 -1 166 622.736 26 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 220 0.23 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 170 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 220 0.23 Binding ≤ 1μM
CAN2_PIG P43367 Calpain 2, Pig 170 0.23 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 220 0.23 Binding ≤ 10μM
CAN2_PIG P43367 Calpain 2, Pig 170 0.23 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) 2.33 6.22 -15.28 3 12 0 151 579.691 23 ↓
Hi High (pH 8-9.5) 2.52 4.35 -49.95 2 12 -1 157 578.683 23 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-[2-(2-methoxyethoxy)ethoxy]ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 190 0.25 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 190 0.25 Binding ≤ 1μM
CAN2_PIG P43367 Calpain 2, Pig 120 0.25 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 190 0.25 Binding ≤ 10μM
CAN2_PIG P43367 Calpain 2, Pig 120 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) 2.54 5.27 -13.93 3 11 0 141 535.638 20 ↓
Hi High (pH 8-9.5) 2.72 3.49 -49.04 2 11 -1 148 534.63 20 ↓

Parameters Provided:

ring.id = 168125
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 = 168125 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168125&filter.purchasability=annotated

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