UCSF

ZINC36330290

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 26 Yes

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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Download: MOL2 SDF SMILES Flexibase

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 ↓

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

Reactome Annotations from Targets (via Uniprot)

Description Species
Classical antibody-mediated complement activation
Initial triggering of complement

Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.