UCSF

ZINC36330267

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 19 Yes

Popular Name: 5-methylsulfanyl-4-(2-pyridylsulfonyl)thiophene-2-carboxamidine 5-methylsulfanyl-4-(2-pyridylsul…

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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) 0.98 2.03 -82.01 5 5 2 100 315.445 4 ↓
Hi High (pH 8-9.5) 0.98 1.57 -40.58 4 5 1 99 314.437 4 ↓

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 2290 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1S_HUMAN P09871 Complement C1s, Human 2290 0.42 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.