UCSF

ZINC00829773

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 35 No

Popular Name: N-[(Z)-(2-ketoindolin-3-ylidene)amino]-2-(4-methyl-N-p-phenetylsulfonyl-anilino)acetamide N-[(Z)-(2-ketoindolin-3-ylidene)…

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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) 4.14 7.27 -23.27 2 9 0 121 492.557 8 ↓
Hi High (pH 8-9.5) 4.60 5.53 -56.09 1 9 -1 124 491.549 8 ↓
Hi High (pH 8-9.5) 4.60 5.27 -72.79 1 9 -1 124 491.549 8 ↓

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 0.36 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1410 0.23 Binding ≤ 10μM
V2R-1-E Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_RAT P70536 Oxytocin Receptor, Rat 0.67 0.37 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 14 0.31 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 14 0.31 Binding ≤ 10μM
OXYR_RAT P70536 Oxytocin Receptor, Rat 0.67 0.37 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 1410 0.23 Binding ≤ 10μM
V2R_HUMAN P30518 Vasopressin V2 Receptor, Human 2500 0.22 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

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