UCSF

ZINC36330287

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 31 No

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

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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) 3.95 8.59 -40.56 4 6 1 104 536.522 6 ↓
Lo Low (pH 4.5-6) 3.95 9.08 -85.66 5 6 2 105 537.53 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 330 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1S_HUMAN P09871 Complement C1s, Human 330 0.29 Binding ≤ 1μM
C1S_HUMAN P09871 Complement C1s, Human 330 0.29 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.