UCSF

ZINC13983453

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 19 No

Popular Name: LDN-58205 LDN-58205

Find On: PubMed — Wikipedia — Google

CAS Number: 852391-15-2

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) 1.75 4.24 -9.61 2 5 0 65 277.711 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
RIPK1-1-E Receptor-interacting Serine/threonine-protein Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 18 0.57 Binding ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 50 0.54 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 50 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
RIPK1_HUMAN Q13546 Receptor-interacting Serine/threonine-protein Kinase 1, Human 18 0.57 Binding ≤ 1μM
RIPK1_HUMAN Q13546 Receptor-interacting Serine/threonine-protein Kinase 1, Human 18 0.57 Binding ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 210 0.49 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Caspase-8 activation by cleavage
Dimerization of procaspase-8
IKK complex recruitment mediated by RIP1
NF-kB activation through FADD/RIP-1 pathway mediated by caspase-8 and -10
Regulation by c-FLIP
RIP-mediated NFkB activation via ZBP1
TNF signaling
TRIF-mediated programmed cell death
TRP channels

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

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