UCSF

ZINC14049704

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 2nd, 2008 28 Yes

Popular Name: [5-(4-chlorophenyl)-2H-pyrazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone [5-(4-chlorophenyl)-2H-pyrazol-3…

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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) 3.94 9.22 -9.92 1 6 0 61 396.878 4 ↓
Ref Reference (pH 7) 3.94 9.38 -10.69 1 6 0 61 396.878 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1800 0.29 Binding ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.25 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.33 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 130 0.34 Functional ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.28 ADME/T ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.28 ADME/T ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 8000 0.25 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 250 0.33 Binding ≤ 1μM
NK3R_RAT P16177 Neurokinin 3 Receptor, Rat 250 0.33 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 1800 0.29 Binding ≤ 10μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 8000 0.25 Binding ≤ 10μM
NK3R_RAT P16177 Neurokinin 3 Receptor, Rat 250 0.33 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 250 0.33 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 130 0.34 Functional ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 3000 0.28 ADME/T ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 3000 0.28 ADME/T ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 8000 0.25 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
CYP2E1 reactions
Fatty acids
G alpha (q) signalling events
Miscellaneous substrates
Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE)
Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET)
Tachykinin receptors bind tachykinins
Xenobiotics

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

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