UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRB7-1-E Growth Factor Receptor-bound Protein 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 6570 0.20 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) 1.37 3.52 -199.32 0 16 -3 266 505.335 8 ↓
Hi High (pH 8-9.5) 1.37 6.27 -177.19 0 16 -3 266 505.335 8 ↓
Hi High (pH 8-9.5) 1.37 6.28 -177.6 0 16 -3 266 505.335 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRB7-1-E Growth Factor Receptor-bound Protein 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 7120 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) 0.58 6.88 -56.75 2 10 -1 158 434.384 7 ↓
Hi High (pH 8-9.5) 1.67 3.17 -245.41 0 10 -3 168 432.368 7 ↓
Mid Mid (pH 6-8) 0.76 3.95 -151.98 1 10 -2 165 433.376 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRB7-1-E Growth Factor Receptor-bound Protein 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 5760 0.22 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) 1.63 8.79 -60.2 2 9 -1 141 462.482 8 ↓
Hi High (pH 8-9.5) 3.65 6.47 -240.08 0 9 -3 151 460.466 8 ↓
Hi High (pH 8-9.5) 3.65 6.43 -245.49 0 9 -3 151 460.466 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GRB7-1-E Growth Factor Receptor-bound Protein 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 3060 0.20 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) 3.49 8.11 -124.81 1 10 -2 161 509.474 8 ↓
Hi High (pH 8-9.5) 3.67 6.25 -233.04 0 10 -3 168 508.466 8 ↓
Lo Low (pH 4.5-6) 2.59 10.4 -50.73 2 10 -1 158 510.482 8 ↓

Parameters Provided:

target.name = GRB7-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'GRB7-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=GRB7-1-E&target.type=B10&filter.purchasability=purchasable

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