UCSF

ZINC66066277

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 34 Yes

Popular Name: 2-[4-(4-hydroxy-1-piperidyl)-2-methoxy-anilino]-5,11-dimethyl-pyrimido[4,5-b][1,4]benzodiazepin-6-on 2-[4-(4-hydroxy-1-piperidyl)-2-m…

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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) 2.77 10.2 -38.66 3 9 1 99 461.546 4 ↓
Mid Mid (pH 6-8) 2.77 9.75 -13.71 2 9 0 97 460.538 4 ↓
Lo Low (pH 4.5-6) 2.77 10.73 -92.69 4 9 2 100 462.554 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MK07-1-E Mitogen-activated Protein Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MK07_HUMAN Q13164 Mitogen-activated Protein Kinase 7, Human 240 0.27 Binding ≤ 1μM
MK07_HUMAN Q13164 Mitogen-activated Protein Kinase 7, Human 240 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ERK/MAPK targets
ERKs are inactivated
Gastrin-CREB signalling pathway via PKC and MAPK
Senescence-Associated Secretory Phenotype (SASP)
Signalling to ERK5

Rings

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

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