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MC-related Compound Search data download

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Keywords: SMILES, InChI, InChI Key, Uniprot Accession, Gene Name
e.g. O=C1C(CO)(CO)N2CCC1CC2, P04637


Index UniProt Accession Gene Name Confidence Level SMILES InChI InChI Key Molecular Formula Molecular Weight Classification
1 P04637 TP53 1 O=C1C(CO)(CO)N2CCC1CC2 1S/C9H15NO3/c11-5-9(6-12)8(13)7-1-3-10(9)4-2-7/h7,11-12H,1-6H2 RFBVBRVVOPAAFS-UHFFFAOYSA-N C9H15NO3 185.22 activator
2 P04637 TP53 1 OCC1(COC)N2CCC(CC2)C1=O 1S/C10H17NO3/c1-14-7-10(6-12)9(13)8-2-4-11(10)5-3-8/h8,12H,2-7H2,1H3 BGBNULCRKBVAKL-UHFFFAOYSA-N C10H17NO3 199.25 activator
3 P04637 TP53 1 S=C(N1CCC1)N/N=C(C)/C2=NC=CC=C2 1S/C11H14N4S/c1-9(10-5-2-3-6-12-10)13-14-11(16)15-7-4-8-15/h2-3,5-6H,4,7-8H2,1H3,(H,14,16)/b13-9+ XDHBUMNIQRLHGO-UKTHLTGXSA-N C11H14N4S 234.33 inhibitor
4 P04637 TP53 1 S=C(N(C)C)N/N=C(C)/C1=NC=CC=C1 1S/C10H14N4S/c1-8(9-6-4-5-7-11-9)12-13-10(15)14(2)3/h4-7H,1-3H3,(H,13,15)/b12-8+ ZMZIYBQONAEPNV-XYOKQWHBSA-N C10H14N4S 222.32 inhibitor
5 P04637 TP53 1 [Se]=C(NC1CCN(C2=NC=CC=C2)CC1)N/N=C(C)/C3=NC=CC=C3 1S/C18H22N6Se/c1-14(16-6-2-4-10-19-16)22-23-18(25)21-15-8-12-24(13-9-15)17-7-3-5-11-20-17/h2-7,10-11,15H,8-9,12-13H2,1H3,(H2,21,23,25)/b22-14+ VRHLIZFNZKLAIL-HYARGMPZSA-N C18H22N6Se 401.38 inhibitor
6 P04637 TP53 1 S=C(N/N=C1C(N=CC=C2)=C2CCC\1)N(CC3)CCN3C4=NC=CC=C4 1S/C19H22N6S/c26-19(23-22-16-7-3-5-15-6-4-10-21-18(15)16)25-13-11-24(12-14-25)17-8-1-2-9-20-17/h1-2,4,6,8-10H,3,5,7,11-14H2,(H,23,26)/b22-16- UTDAKQMBNSHJJB-JWGURIENSA-N C19H22N6S 366.49 inhibitor
7 P04637 TP53 1 CNCC1=CC2=C(C=C1)N(CC)C3=CC=CC=C32 1S/C16H18N2/c1-3-18-15-7-5-4-6-13(15)14-10-12(11-17-2)8-9-16(14)18/h4-10,17H,3,11H2,1-2H3 LBPNOEAFWYTTEB-UHFFFAOYSA-N C16H18N2 238.33 inhibitor
8 P04637 TP53 1 CC(OCN1C(C=CC1=O)=O)=O 1S/C7H7NO4/c1-5(9)12-4-8-6(10)2-3-7(8)11/h2-3H,4H2,1H3 YJMUOPDZZMNVMR-UHFFFAOYSA-N C7H7NO4 169.14 inhibitor
9 P04637 TP53 1 OCC(S1)=CC=C1C2=CC=C(C3=CC=C(CO)S3)O2 1S/C14H12O3S2/c15-7-9-1-5-13(18-9)11-3-4-12(17-11)14-6-2-10(8-16)19-14/h1-6,15-16H,7-8H2 KZENBFUSKMWCJF-UHFFFAOYSA-N C14H12O3S2 292.38 activator
10 P04637 TP53 1 CNC([C@@H]1CCCN1C(C2=C(C(C)C)N3C(S2)=N[C@](C4=CC=C(Cl)C=C4)(C)[C@H]3C5=CC=C(Cl)C=C5)=O)=O 1S/C28H30Cl2N4O2S/c1-16(2)22-23(26(36)33-15-5-6-21(33)25(35)31-4)37-27-32-28(3,18-9-13-20(30)14-10-18)24(34(22)27)17-7-11-19(29)12-8-17/h7-14,16,21,24H,5-6,15H2,1-4H3,(H,31,35)/t21-,24+,28-/m0/s1 XYVNZBZXCYVZST-YBZFOXLFSA-N C28H30Cl2N4O2S 557.55 inhibitor
O=C1C(CO)(CO)N2CCC1CC2
1
OCC1(COC)N2CCC(CC2)C1=O
2
S=C(N1CCC1)N/N=C(C)/C2=NC=CC=C2
3
S=C(N(C)C)N/N=C(C)/C1=NC=CC=C1
4
[Se]=C(NC1CCN(C2=NC=CC=C2)CC1)N/N=C(C)/C3=NC=CC=C3
5
S=C(N/N=C1C(N=CC=C2)=C2CCC\1)N(CC3)CCN3C4=NC=CC=C4
6
CNCC1=CC2=C(C=C1)N(CC)C3=CC=CC=C32
7
CC(OCN1C(C=CC1=O)=O)=O
8
OCC(S1)=CC=C1C2=CC=C(C3=CC=C(CO)S3)O2
9
CNC([C@@H]1CCCN1C(C2=C(C(C)C)N3C(S2)=N[C@](C4=CC=C(Cl)C=C4)(C)[C@H]3C5=CC=C(Cl)C=C5)=O)=O
10