UCSF

ZINC49793637

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 36 No

Popular Name: MK-5596 MK-5596

Find On: PubMed — Wikipedia — Google

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) 6.28 10.22 -11.61 2 6 0 80 541.866 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1 0.35 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1000 0.23 Binding ≤ 10μM
NR1I2-1-E Pregnane X Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5000 0.21 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.32 Functional ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 6000 0.20 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 3300 0.21 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1 0.35 Binding ≤ 1μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 0.7 0.36 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.23 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1 0.35 Binding ≤ 10μM
CNR1_RAT P20272 Cannabinoid CB1 Receptor, Rat 0.7 0.36 Binding ≤ 10μM
CNR2_RAT Q9QZN9 Cannabinoid CB2 Receptor, Rat 1500 0.23 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 1500 0.23 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1000 0.23 Binding ≤ 10μM
NR1I2_HUMAN O75469 Pregnane X Receptor, Human 5000 0.21 Binding ≤ 10μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 5.8 0.32 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 6000 0.20 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 3300 0.21 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Class A/1 (Rhodopsin-like receptors)
CYP2E1 reactions
Fatty acids
G alpha (i) signalling events
Miscellaneous substrates
Voltage gated Potassium channels
Xenobiotics

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

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