UCSF

ZINC22441997

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 16th, 2008 27 Yes

Popular Name: CP-122721 CP-122721

Find On: PubMed — Wikipedia — Google

CAS Number: 145742-28-5

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) 4.21 7.97 -38.81 3 4 1 47 381.418 7 ↓
Hi High (pH 8-9.5) 4.21 6.65 -3.08 2 4 0 43 380.41 7 ↓
Mid Mid (pH 6-8) 4.21 7.6 -32.81 3 4 1 47 381.418 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 1800 0.30 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
CP2D6-1-E Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.40 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.14 0.51 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1800 0.30 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.14 0.51 Binding ≤ 10μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 0.19 0.50 Functional ≤ 10μM
CP2D6_HUMAN P10635 Cytochrome P450 2D6, Human 20 0.40 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CYP2E1 reactions
Fatty acids
G alpha (q) signalling events
Miscellaneous substrates
Tachykinin receptors bind tachykinins
Voltage gated Potassium channels
Xenobiotics

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