UCSF

ZINC36330280

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 29 Yes

Popular Name: 5-methylsulfanyl-4-[1-(2-pyridylmethyl)benzimidazol-5-yl]sulfonyl-thiophene-2-carboxamidine 5-methylsulfanyl-4-[1-(2-pyridyl…

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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) 1.67 6.54 -45.26 4 7 1 116 444.587 6 ↓
Lo Low (pH 4.5-6) 1.67 7.01 -84.88 5 7 2 118 445.595 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 580 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
C1S_HUMAN P09871 Complement C1s, Human 580 0.30 Binding ≤ 1μM
C1S_HUMAN P09871 Complement C1s, Human 580 0.30 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.