UCSF

ZINC39793933

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2010 26 No

Popular Name: N-(3-chlorophenyl)-2-[4-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]phenoxy]acetamide N-(3-chlorophenyl)-2-[4-[(Z)-(2,…

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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) 3.00 6.06 -15.4 2 6 0 88 388.832 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 8660 0.27 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 4160 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_MOUSE Q05769 Cyclooxygenase-2, Mouse 4160 0.29 Binding ≤ 10μM
NOS2_MOUSE P29477 Nitric Oxide Synthase, Inducible, Mouse 8660 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nicotinamide salvaging
Nitric oxide stimulates guanylate cyclase
Phagosomal maturation (early endosomal stage)
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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