UCSF

ZINC13674886

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 35 No

Popular Name: (2R)-2-(4-fluorophenyl)-2-[(2R,5R)-5-indan-2-yl-2-isobutyl-3,6-dioxo-piperazin-1-yl]-N-isopropyl-ace (2R)-2-(4-fluorophenyl)-2-[(2R,5…

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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) 3.95 11.93 -14.23 2 6 0 79 479.596 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OXYR-1-E Oxytocin Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.34 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.21 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.21 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1259 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 3.98107171 0.34 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 3.98107171 0.34 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 6309.57344 0.21 Binding ≤ 10μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 6309.57344 0.21 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 1258.92541 0.24 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
G alpha (s) signalling events
Vasopressin regulates renal water homeostasis via Aquaporins
Vasopressin-like receptors

Rings

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