Molecules to KRAS (P01116) Target Generated and Optimized

Molecules against Target KRAS

Uniprot ID: P01116

Other Name(s): K-Ras, K-ras, KRAS4A

Assay:	Binding affinity to K-Ras G12D mutant-GDP complex
Type:	Kd
SMILES:	Nc1ccc2nc(Cc3c[nH]c4ccccc34)[nH]c2c1
Value:	=1300000nM
Source:	Homo sapiens

Assay:	Binding affinity to K-Ras G12D mutant-GDP complex
Type:	Kd
SMILES:	CC[C@H](C)[C@H](N)C(=O)Nc1ccc2nc(Cc3c[nH]c4ccccc34)[nH]c2c1
Value:	=190000nM
Source:	Homo sapiens

Assay:	Binding affinity to K-Ras G12D mutant-GDP complex
Type:	Kd
SMILES:	O=C(Nc1ccc2nc(Cc3c[nH]c4ccccc34)[nH]c2c1)[C@@H]1CCCN1
Value:	=340000nM
Source:	Homo sapiens

Assay:	Inhibition of Ki-Ras
Type:	EC50
SMILES:	N#Cc1ccc2cc1Oc1ccc(CCC3CCCCC3)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
Value:	=1065nM
Source:

Assay:	Inhibition of Ki-Ras
Type:	EC50
SMILES:	N#Cc1ccc2cc1Oc1ccc3cccc(c3c1)N1CCN(CC1=O)Cc1cncn1C2
Value:	>10000nM
Source:

Assay:	Inhibition of full-length human KRas4B (amino acids 1 to 188)-SOS interaction assessed as inhibition of SOS-mediated nucleotide release activity
Type:	IC50
SMILES:	Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Value:	=155000nM
Source:	Homo sapiens

Assay:	Inhibition of full-length human KRas4B (amino acids 1 to 188)-SOS interaction assessed as inhibition of nucleotide exchange activity
Type:	IC50
SMILES:	Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Value:	=342000nM
Source:	Homo sapiens

Assay:	Binding affinity to human K-RAS by NMR analysis
Type:	Kd
SMILES:	CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
Value:	=600000nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CC(C)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Value:	=1200nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CCCC[C@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Value:	=10000nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
Value:	=1800nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Value:	=200nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
Value:	=10000nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Value:	=10000nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Value:	=700nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CC1(C)COC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C1=O
Value:	=1100nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Value:	=2000nM
Source:	Homo sapiens

Assay:	Inhibition of recombinant HA-tagged K-Ras G12V mutant (unknown origin) assessed as disruption of interaction with GST-tagged Raf-RBD after overnight incubation by HTRF assay
Type:	IC50
SMILES:	C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([C@H](C)O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC(=O)[C@H](Cc2ccccc2)NC1=O
Value:	=2300nM
Source:	Homo sapiens

Assay:	Binding affinity to K-Ras G12V mutant (unknown origin) after 2 hrs by fluorescence polarization-based spectrofluorimetric analysis
Type:	Kd
SMILES:	CCCC[C@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)C(=O)C(C)(C)COC1=O
Value:	=830nM
Source:	Homo sapiens

Assay:	Inhibition of KRas (unknown origin) by nucleotide release assay
Type:	IC50
SMILES:	Cc1[nH]c2cc(Cl)cc(Cl)c2c1CCN
Value:	=155000nM
Source:	Homo sapiens

Note: If you'd like to learn how our AI-powered BDE-Chem can help design therapeutic molecules against the KRAS target, that break through the existing patents, at a cost 90% lower than traditional approaches, please feel free to contact us at BD@silexon.ai

Molecules for More Common Targets

ABCB1 | ABCG2 | ACE2 | AHR | AKT1 | ALK | AR | ATM | BAX | BCL2 | BCL2L1 | BRAF | BRCA1 | CASP3 | CASP9 | CCL5 | CCND1 | CD274 | CD4 | CDKN1A | CXCL8 | CXCR4 | DNMT1 | EGF | EGFR | EP300 | ERBB2 | ESR1 | EZH2 | FN1 | FOXO3 | HDAC9 | HGF | HMGB1 | HSP90AA1 | HSPA5 | IDO1 | IGF1 | IGF1R | IL17A | IL6 | INS | JUN | KRAS | MAPK1 | MAPK14 | MAPK3 | MAPK8 | MAPT | MCL1 | MMP9 | MTOR | MYC | NFE2L2 | NLRP3 | NOTCH1 | PARP1 | PCNA | PDCD1 | PLK1 | PRKAA1 | PRKAA2 | PTEN | PTGS2 | PTK2 | RELA | SIRT1 | SRC | STAT1 | STAT3 | STAT5A | TERT | TLR4 | TNF | TP53 | TXN | VEGFA | YAP1