UCSF

ZINC13674914

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 36 No

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

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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) 4.04 11.83 -10.28 2 6 0 79 497.586 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 1 0.35 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.20 Binding ≤ 10μM
V1BR-1-E Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6310 0.20 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 631 0.24 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.21 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 1.25892541 0.35 Binding ≤ 1μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 630.957344 0.24 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 1.25892541 0.35 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 6309.57344 0.20 Binding ≤ 10μM
V1BR_HUMAN P47901 Vasopressin V1b Receptor, Human 6309.57344 0.20 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 630.957344 0.24 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 4000 0.21 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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