UCSF

ZINC29125295

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 43 No

Popular Name: MF498 MF498

Find On: PubMed — Wikipedia — Google

CAS Number: 915191-42-3

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) 4.47 10.46 -61.22 0 10 -1 130 602.689 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1200 0.19 Binding ≤ 10μM
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.19 Binding ≤ 10μM
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4000 0.18 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.27 Binding ≤ 10μM
PF2R-1-E Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.19 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 0.74 0.30 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 630 0.20 Binding ≤ 1μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 1200 0.19 Binding ≤ 10μM
PE2R2_HUMAN P43116 Prostanoid EP2 Receptor, Human 1900 0.19 Binding ≤ 10μM
PE2R3_HUMAN P43115 Prostanoid EP3 Receptor, Human 4000 0.18 Binding ≤ 10μM
PE2R4_HUMAN P35408 Prostanoid EP4 Receptor, Human 0.74 0.30 Binding ≤ 10μM
PF2R_HUMAN P43088 Prostanoid FP Receptor, Human 2000 0.19 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 630 0.20 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (12/13) signalling events
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Prostanoid ligand receptors
Thromboxane signalling through TP receptor

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

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