UCSF

ZINC13673996

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 Yes

Popular Name: N,N-diethyl-N'-(methylBLAHyl)propane-1,3-diamine N,N-diethyl-N'-(methylBLAHyl)pro…

Find On: PubMed — Wikipedia — Google

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) 4.04 11.33 -46.39 3 5 1 58 362.501 7 ↓
Lo Low (pH 4.5-6) 4.04 11.83 -150.25 5 5 3 61 364.517 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2300 0.29 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.34 Functional ≤ 10μM
Z80036-2-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #2 Of 3), Other Other 300 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 1900 0.30 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 250 0.34 Functional ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 250 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Constitutive PI3K/AKT Signaling in Cancer
PIP3 activates AKT signaling
Regulation of KIT signaling
Signaling by SCF-KIT

Rings

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

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