UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[7-bromo-3-(3-methylbut-2-enyl)benzimidazol-5-yl]sulfonyl-5-methylsulfanyl-thiophene-2-carboxamidi 4-[7-bromo-3-(3-methylbut-2-enyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C1S-1-E Complement C1s (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1S_HUMAN P09871 Complement C1s, Human 200 0.33 Binding ≤ 1μM
C1S_HUMAN P09871 Complement C1s, Human 200 0.33 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) 3.66 7.91 -43.58 4 6 1 104 500.489 6 ↓
Lo Low (pH 4.5-6) 3.66 8.38 -83.79 5 6 2 105 501.497 6 ↓

Analogs

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Popular Name: 4-(7-bromo-3-methyl-benzimidazol-5-yl)sulfonyl-5-methylsulfanyl-thiophene-2-carboxamidine 4-(7-bromo-3-methyl-benzimidazol…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C1S-1-E Complement C1s (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1S_HUMAN P09871 Complement C1s, Human 330 0.38 Binding ≤ 1μM
C1S_HUMAN P09871 Complement C1s, Human 330 0.38 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) 1.99 5 -44.15 4 6 1 104 446.397 4 ↓
Lo Low (pH 4.5-6) 1.99 5.48 -83.58 5 6 2 105 447.405 4 ↓

Analogs

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Popular Name: 4-[(7-bromo-1H-benzimidazol-5-yl)sulfonyl]-5-methylsulfanyl-thiophene-2-carboxamidine 4-[(7-bromo-1H-benzimidazol-5-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C1S-1-E Complement C1s (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1S_HUMAN P09871 Complement C1s, Human 400 0.39 Binding ≤ 1μM
C1S_HUMAN P09871 Complement C1s, Human 400 0.39 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) 1.92 3.31 -45.67 5 6 1 114 432.37 4 ↓
Lo Low (pH 4.5-6) 1.92 3.79 -88.94 6 6 2 116 433.378 4 ↓

Analogs

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Popular Name: 4-(3-allyl-7-bromo-benzimidazol-5-yl)sulfonyl-5-methylsulfanyl-thiophene-2-carboxamidine 4-(3-allyl-7-bromo-benzimidazol-…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
C1S-1-E Complement C1s (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1S_HUMAN P09871 Complement C1s, Human 210 0.36 Binding ≤ 1μM
C1S_HUMAN P09871 Complement C1s, Human 210 0.36 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) 2.63 6.46 -44.67 4 6 1 104 472.435 6 ↓
Lo Low (pH 4.5-6) 2.63 6.94 -84.46 5 6 2 105 473.443 6 ↓

Parameters Provided:

ring.id = 88179
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 = 88179 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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