UCSF

ZINC45254830

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 29 No

Popular Name: (2S)-N-(3-bromophenyl)-N'-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-ca (2S)-N-(3-bromophenyl)-N'-cyano-…

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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) 3.33 15.41 -8.94 2 8 0 96 453.348 4 ↓
Lo Low (pH 4.5-6) 3.33 15.47 -42.42 3 8 1 97 454.356 4 ↓
Lo Low (pH 4.5-6) 3.33 15.87 -34.49 3 8 1 97 454.356 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIMK1-1-E LIM Domain Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
LIMK2-1-E LIM Domain Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.43 Binding ≤ 10μM
ROCK1-1-E Rho-associated Protein Kinase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 260 0.32 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LIMK1_HUMAN P53667 LIM Domain Kinase 1, Human 0.5 0.45 Binding ≤ 1μM
LIMK2_HUMAN P53671 LIM Domain Kinase 2, Human 0.9 0.44 Binding ≤ 1μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 260 0.32 Binding ≤ 1μM
LIMK1_HUMAN P53667 LIM Domain Kinase 1, Human 0.5 0.45 Binding ≤ 10μM
LIMK2_HUMAN P53671 LIM Domain Kinase 2, Human 0.9 0.44 Binding ≤ 10μM
ROCK1_HUMAN Q13464 Rho-associated Protein Kinase 1, Human 260 0.32 Binding ≤ 10μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 2700 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Apoptotic cleavage of cellular proteins
EPHA-mediated growth cone collapse
EPHB-mediated forward signaling
G alpha (12/13) signalling events
Regulation of actin dynamics for phagocytic cup formation
Sema3A PAK dependent Axon repulsion
Sema4D induced cell migration and growth-cone collapse
VEGFA-VEGFR2 Pathway

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

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