UCSF

ZINC06716957

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 17th, 2006 39 No

Popular Name: Nilotinib Nilotinib

Find On: PubMed — Wikipedia — Google

CAS Numbers: 366789-02-8 , 641571-10-0 , 923288-90-8 , [641571-10-0]

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) 4.99 2.61 -18.18 2 8 0 97 529.526 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.01e-03 g/l DrugBank-approved
Indications chronic myeloid leukemia KeyOrganics Bioactives
UniProt Database Links MK11_HUMAN; MK11_MOUSE; PGFRA_HUMAN; PGFRA_MOUSE; PGFRA_RAT ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 29 0.27 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 302 0.23 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 4665 0.19 Binding ≤ 10μM
CAH14-1-E Carbonic Anhydrase XIV (cluster #1 Of 8), Eukaryotic Eukaryotes 223 0.24 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 79 0.25 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
CAH3-5-E Carbonic Anhydrase III (cluster #5 Of 6), Eukaryotic Eukaryotes 443 0.23 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 446 0.23 Binding ≤ 10μM
CAH5A-2-E Carbonic Anhydrase VA (cluster #2 Of 10), Eukaryotic Eukaryotes 5485 0.19 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 461 0.23 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 99 0.25 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 42 0.26 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 677 0.22 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.30 Binding ≤ 10μM
DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.30 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 217 0.24 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.26 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 71 0.26 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 7 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 20 0.28 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 79 0.25 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 29.3 0.27 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 4.1 0.30 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 443 0.23 Binding ≤ 1μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 446 0.23 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 41.9 0.26 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 461 0.23 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 99 0.25 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 302 0.23 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 223 0.24 Binding ≤ 1μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 5.2 0.30 Binding ≤ 1μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 3.7 0.30 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 677 0.22 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 71 0.26 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 71 0.26 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 158 0.24 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 20 0.28 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 20 0.28 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 79 0.25 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 29.3 0.27 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 4.1 0.30 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 443 0.23 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 446 0.23 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 41.9 0.26 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 5485 0.19 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 461 0.23 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 99 0.25 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 302 0.23 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 4665 0.19 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 223 0.24 Binding ≤ 10μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 5.2 0.30 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 3.7 0.30 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 677 0.22 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 71 0.26 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 71 0.26 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 1100 0.21 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 158 0.24 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 20 0.28 Binding ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 21 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
CDO in myogenesis
Constitutive PI3K/AKT Signaling in Cancer
CREB phosphorylation through the activation of Ras
Downstream signal transduction
Erythrocytes take up carbon dioxide and release oxygen
Erythrocytes take up oxygen and release carbon dioxide
Factors involved in megakaryocyte development and platelet production
GP1b-IX-V activation signalling
MEK activation
Non-integrin membrane-ECM interactions
PIP3 activates AKT signaling
RAF activation
RAF phosphorylates MEK
Rap1 signalling
Regulation of actin dynamics for phagocytic cup formation
Regulation of gene expression by Hypoxia-inducible Factor
Regulation of KIT signaling
Reversible hydration of carbon dioxide
Rho GTPase cycle
Role of Abl in Robo-Slit signaling
Signaling by FGFR1 fusion mutants
Signaling by PDGF
Signaling by SCF-KIT
Stimuli-sensing channels

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