UCSF

ZINC49899400

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2010 42 No

Popular Name: 1-amino-4-[4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-3-sulfo-anilino]-9,10-dioxo-anthracene-2 1-amino-4-[4-[(4-chloro-6-methox…

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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) 0.34 1.53 -96.22 4 15 -2 247 631.004 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
P2Y12-1-E Purinergic Receptor P2Y12 (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.21 Binding ≤ 10μM
P2RX2-1-E P2X Purinoceptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 582 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 660 0.21 Binding ≤ 1μM
P2Y12_HUMAN Q9H244 Purinergic Receptor P2Y12, Human 660 0.21 Binding ≤ 10μM
P2RX2_RAT P49653 P2X Purinoceptor 2, Rat 582 0.21 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ADP signalling through P2Y purinoceptor 12
G alpha (i) signalling events
P2Y receptors

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