UCSF

ZINC03961849

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 29 Yes

Popular Name: 2-(4-(4-Chlorobenzyl)-7-fluoro-5-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid 2-(4-(4-Chlorobenzyl)-7-fluoro-5…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 571170-77-9 , 571170-81-5 , 572874-50-1 , [571170-77-9]

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) 1.07 -1.2 -48.64 0 5 -1 79 434.896 5 ↓
Hi High (pH 8-9.5) 7.27 15.64 -7.97 0 3 0 36 414.545 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GPR44-1-E G Protein-coupled Receptor 44 (cluster #1 Of 1), Eukaryotic Eukaryotes 745 0.30 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9 0.39 Binding ≤ 10μM
PE2R1-1-E Prostanoid EP1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1160 0.29 Binding ≤ 10μM
PE2R2-1-E Prostanoid EP2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 136 0.33 Binding ≤ 10μM
PE2R3-1-E Prostanoid EP3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 892 0.29 Binding ≤ 10μM
PF2R-1-E Prostaglandin F2-alpha Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9991 0.24 Binding ≤ 10μM
PI2R-1-E Prostanoid IP Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6628 0.25 Binding ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.41 Binding ≤ 10μM
PD2R-1-E Prostanoid DP Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.41 Functional ≤ 10μM
TA2R-1-E Thromboxane A2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 770 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 745 0.30 Binding ≤ 1μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 0.57 0.45 Binding ≤ 1μM
PE2R2_HUMAN P43116 Prostanoid EP2 Receptor, Human 136 0.33 Binding ≤ 1μM
PE2R3_HUMAN P43115 Prostanoid EP3 Receptor, Human 892 0.29 Binding ≤ 1μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 10.9 0.38 Binding ≤ 1μM
GPR44_HUMAN Q9Y5Y4 G Protein-coupled Receptor 44, Human 745 0.30 Binding ≤ 10μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 0.57 0.45 Binding ≤ 10μM
PE2R1_HUMAN P34995 Prostanoid EP1 Receptor, Human 1160 0.29 Binding ≤ 10μM
PE2R2_HUMAN P43116 Prostanoid EP2 Receptor, Human 136 0.33 Binding ≤ 10μM
PE2R3_HUMAN P43115 Prostanoid EP3 Receptor, Human 892 0.29 Binding ≤ 10μM
PF2R_HUMAN P43088 Prostanoid FP Receptor, Human 9991 0.24 Binding ≤ 10μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 6628 0.25 Binding ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 10.9 0.38 Binding ≤ 10μM
PD2R_HUMAN Q13258 Prostanoid DP Receptor, Human 0.1 0.48 Functional ≤ 10μM
TA2R_HUMAN P21731 Thromboxane A2 Receptor, Human 770 0.30 Functional ≤ 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
Prostacyclin signalling through prostacyclin receptor
Prostanoid ligand receptors
Thromboxane signalling through TP receptor

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