UCSF

ZINC00829980

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 31 No

Popular Name: 2-(N-besylanilino)-N-[(Z)-(2-ketoindolin-3-ylidene)amino]acetamide 2-(N-besylanilino)-N-[(Z)-(2-ket…

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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) 3.26 6.37 -23.82 2 8 0 112 434.477 6 ↓
Ref Reference (pH 7) 3.26 6.26 -31.91 2 8 0 112 434.477 6 ↓
Hi High (pH 8-9.5) 3.71 4.63 -56.61 1 8 -1 115 433.469 6 ↓
Hi High (pH 8-9.5) 3.71 4.37 -74.13 1 8 -1 115 433.469 6 ↓

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 90 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OXYR_HUMAN P30559 Oxytocin Receptor, Human 90 0.32 Binding ≤ 1μM
OXYR_HUMAN P30559 Oxytocin Receptor, Human 90 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Vasopressin-like receptors

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

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