UCSF

ZINC66166057

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 26 Yes

Popular Name: (2R)-2-[[7-(benzylamino)-3-isopropyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl]amino]butan-1-ol (2R)-2-[[7-(benzylamino)-3-isopr…

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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) 3.51 6.5 -8.1 4 7 0 99 354.458 8 ↓
Lo Low (pH 4.5-6) 3.51 7.22 -24.25 5 7 1 100 355.466 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCNH-1-E Cyclin H (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.37 Binding ≤ 10μM
CCNT1-1-E Cyclin T1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
CDK7-1-E Cyclin-dependent Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.37 Binding ≤ 10μM
CDK9-1-E Cyclin-dependent Kinase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
MAT1-1-E CDK-activating Kinase Assembly Factor MAT1 (cluster #1 Of 1), Eukaryotic Eukaryotes 160 0.37 Binding ≤ 10μM
Z104294-1-O Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other Other 200 0.36 Binding ≤ 10μM
Z104299-1-O Cyclin-dependent Kinase 2/cyclin E1 (cluster #1 Of 1), Other Other 40 0.40 Binding ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 7700 0.28 Functional ≤ 10μM
Z80156-9-O HL-60 (Promyeloblast Leukemia Cells) (cluster #9 Of 12), Other Other 7100 0.28 Functional ≤ 10μM
Z80166-12-O HT-29 (Colon Adenocarcinoma Cells) (cluster #12 Of 12), Other Other 6600 0.28 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7700 0.28 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 7500 0.28 Functional ≤ 10μM
Z80682-11-O A549 (Lung Carcinoma Cells) (cluster #11 Of 11), Other Other 7100 0.28 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 3800 0.29 Functional ≤ 10μM
Z80980-2-O HOS (Osteosarcoma Cells) (cluster #2 Of 2), Other Other 7500 0.28 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 6900 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MAT1_HUMAN P51948 CDK-activating Kinase Assembly Factor MAT1, Human 160 0.37 Binding ≤ 1μM
CCNH_HUMAN P51946 Cyclin H, Human 160 0.37 Binding ≤ 1μM
CCNT1_HUMAN O60563 Cyclin T1, Human 1000 0.32 Binding ≤ 1μM
Z104299 Z104299 Cyclin-dependent Kinase 2/cyclin E1 40 0.40 Binding ≤ 1μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 200 0.36 Binding ≤ 1μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 160 0.37 Binding ≤ 1μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 1000 0.32 Binding ≤ 1μM
MAT1_HUMAN P51948 CDK-activating Kinase Assembly Factor MAT1, Human 160 0.37 Binding ≤ 10μM
CCNH_HUMAN P51946 Cyclin H, Human 160 0.37 Binding ≤ 10μM
CCNT1_HUMAN O60563 Cyclin T1, Human 1000 0.32 Binding ≤ 10μM
Z104299 Z104299 Cyclin-dependent Kinase 2/cyclin E1 40 0.40 Binding ≤ 10μM
Z104294 Z104294 Cyclin-dependent Kinase 5/CDK5 Activator 1 200 0.36 Binding ≤ 10μM
CDK7_HUMAN P50613 Cyclin-dependent Kinase 7, Human 160 0.37 Binding ≤ 10μM
CDK9_HUMAN P50750 Cyclin-dependent Kinase 9, Human 1000 0.32 Binding ≤ 10μM
Z103205 Z103205 A431 7700 0.28 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 7100 0.28 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 3800 0.29 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 6900 0.28 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 7100 0.28 Functional ≤ 10μM
Z80980 Z80980 HOS (Osteosarcoma Cells) 7500 0.28 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6600 0.28 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 7700 0.28 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 7500 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cyclin A/B1 associated events during G2/M transition
Cyclin A:Cdk2-associated events at S phase entry
Cyclin D associated events in G1
Cyclin E associated events during G1/S transition
Dual incision reaction in GG-NER
Dual incision reaction in TC-NER
Formation of HIV elongation complex in the absence of HIV Tat
Formation of HIV-1 elongation complex containing HIV-1 Tat
Formation of incision complex in GG-NER
Formation of RNA Pol II elongation complex
Formation of the Early Elongation Complex
Formation of the HIV-1 Early Elongation Complex
Formation of transcription-coupled NER (TC-NER) repair complex
HIV elongation arrest and recovery
HIV Transcription Initiation
Interactions of Tat with host cellular proteins
mRNA Capping
NoRC negatively regulates rRNA expression
Pausing and recovery of HIV elongation
Pausing and recovery of Tat-mediated HIV elongation
RNA Pol II CTD phosphorylation and interaction with CE
RNA Polymerase I Chain Elongation
RNA Polymerase I Promoter Escape
RNA Polymerase I Transcription Initiation
RNA Polymerase I Transcription Termination
RNA Polymerase II HIV Promoter Escape
RNA Polymerase II Pre-transcription Events
RNA Polymerase II Promoter Escape
RNA Polymerase II Transcription Elongation
RNA Polymerase II Transcription Initiation
RNA Polymerase II Transcription Initiation And Promoter Clearance
RNA Polymerase II Transcription Pre-Initiation And Promoter Opening
SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription
Tat-mediated elongation of the HIV-1 transcript
Tat-mediated HIV elongation arrest and recovery
Transcription of the HIV genome

Rings

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

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