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. 2019 May 10;7:324. doi: 10.3389/fchem.2019.00324

Table 4.

The ligands of DOT1L and their scores valued by Glide, Autodock vina and DNN model.

Label Structure Smiles pIC50 Glide score Vina score DNN score
C170206_10 graphic file with name fchem-07-00324-i0001.jpg COC1 = CC
= CC(= C1)C1 =
NN2C(CN3N =
NC4 = CC = CC =
C34) = NN = C
2S1		 5.19 −7.627 −8.5 0.8542
C170206_15 graphic file with name fchem-07-00324-i0002.jpg C(N1N = NC2
= CC = CC = C1
2)C1 = NN = C2
SC(= NN12)C
1 = CC = C2OC
OC2 = C1		 5.40 −7.915 −8.4 0.9927
C170206_16 graphic file with name fchem-07-00324-i0003.jpg C(N1N = NC2
= CC = CC = C1
2)C1 = NN =
C2SC(= NN12)C
1 = CC = C2OC
COC2 = C1		 5.08 −7.898 −9.9 0.9821
C170206_17 graphic file with name fchem-07-00324-i0004.jpg CC(C)(C)C1 =
CC = C(C = C1)
C1 = NN2C(C
N3N = NC4 = C
C = CC = C34) =
NN = C2S1		 5.35 −5.374 −8.8 0.555
C170206_39 graphic file with name fchem-07-00324-i0005.jpg BrC1 = CC
(= CC = C1)C1 =
NN2C(CN3C =
NC4 = CC = C
C = C34) =
NN = C2S1		 5.39 −8.233 −8.8 0.9007
C170206_6 graphic file with name fchem-07-00324-i0006.jpg FC1 = CC = CC
(= C1)C1 = NN2
C(CN3N = NC
4 = CC = CC = C
34) = NN = C2S1		 5.08 −6.629 −8.7 0.8713
C170206_9 graphic file with name fchem-07-00324-i0007.jpg FC1 = CC =
C(C = C1)C1 = NN2
C(CN3N = NC
4 = CC = C
C = C34) = N
N = C2S1		 5.33 −7.839 −8.4 0.9439
C170214_3 graphic file with name fchem-07-00324-i0008.jpg NC(= O)CN
C(= O)NC1 = C
C2 = C(C = C
N2C2 = C(Cl)
C = CC = C2)
C = C1		 5.05 −8.322 −8.3 0.6092
C170214_4 graphic file with name fchem-07-00324-i0009.jpg ClC1 = CC =
CC = C1N1C =
CC2 = C1C =
C(NC(= O)
NCC(= O)NC
CCN[C@@H]1CC
CN(C1)C1 =
C3C = CNC3
= NC = N
1)C = C2		 8.4 −9.432 −8.3 0.0141
C170214_5 graphic file with name fchem-07-00324-i0010.jpg ClC1 = CC = C
C = C1N1C = C
C2 = C1C = C
(NC(= O)NCC
(= O)NCCC
CN[C@@H]1CCCN
(C1)C1 = C3C = C
NC3 = NC = N1)
C = C2		 8.4 −7.773 −9.6 0.8417
C170214_6 graphic file with name fchem-07-00324-i0011.jpg CN(CCCNC
(= O)CNC(=
O)NC1 = CC2
= C(C = C
N2C2 = C
C = CC = C2
Cl)C = C1)[C
@@H]1CCCN(C1)
C1 = C2C = C
NC2 = NC = N1		 9.82 −10.445 −9.2 0.9239
C170214_7 graphic file with name fchem-07-00324-i0012.jpg CN(CCCNC(= O)
CNC(= O)NC1 = C
C = C2SC(Cl) = C
(C2 = C1)C1 = C
C = CN = C1C)
[C@@H]1CCC
N(C1)C1 = C2
C = CNC2 = N
C = N1		 8.52 −9.125 −8.8 0.9996
C180224_6 graphic file with name fchem-07-00324-i0013.jpg O1C = CC = C
1C = CC1 = N
N2C(S1) = NN = C
2C1 = CC =
CC = C1		 5.15 −5.67 −7.9 0.8878
C180224_7 graphic file with name fchem-07-00324-i0014.jpg CC1 = CC = C
C(= C1)C1 = NN
= C2SC(C =
CC3 = CC =
CO3) = NN12		 5.03 −7.471 −8.3 0.6535
C180224_9 graphic file with name fchem-07-00324-i0015.jpg COC1 = C(C = C
C = C1)C1 = NN
= C2SC(C =
CC3 = CC =
CO3) = NN12		 5.01 −6.375 −7.8 0.9412
C180722_3a graphic file with name fchem-07-00324-i0016.jpg CC1 = CC(N) = C2
C = C(NC3 = NC
(NC4 = CC =
C5N = C(C)C
= C(N)C5 =
C4) = CC(C)
= N3)C = C
C2 = N1		 5.82 −6.461 −9.8 0.7206
C180722_3b graphic file with name fchem-07-00324-i0017.jpg CC1 = NC(NC2
= CC = C3N =
C(C)C = C(O)
C3 = C2) = NC
(NC2 = CC =
C3N = C(C)C =
C(O)C3 = C
2) = C1		 5.36 −7.745 −9.1 0.8655
C180722_3d graphic file with name fchem-07-00324-i0018.jpg CC1 = NC2 = C
C = C(NC3 = C
C = NC(NC4 = C
C = C5N = C
(C)C = C(N)C5
= C4) =
N3)C = C2C
(N) = C1		 5.97 −8.945 −10.1 0.7807
C180722_3e graphic file with name fchem-07-00324-i0019.jpg CC1 = NC2 = C
C = C(NC3 = CC
(NC4 = CC = C
5N = C(C)C =
C(N)C5 = C4)
= NC = N3)
C = C2C
(N) = C1		 5.97 −6.465 −9.3 0.7952
C180722_8b graphic file with name fchem-07-00324-i0020.jpg CC1 = NC(NCCCN
C(= O)NC2 = C
C = C(C = C2)
C(C)(C)C) = NC
(NC2 = CC = C
3N = C(C)C = C
(N)C3 = C2) = C1		 5.11 −5.558 −8.3 0.9847
C180722_8f graphic file with name fchem-07-00324-i0021.jpg CN(CCNC(= O)NC
1 = CC = C
(C = C1)C(C)
(C)C)C1 = NC(NC2
= CC = C3N = C
(C)C = C(N)C3 =
C2) = CC(C) = N1		 5.22 −7.641 −9.9 0.5408
C180722_8h graphic file with name fchem-07-00324-i0022.jpg CCN(CCNC(= O)N
C1 = CC = C(C =
C1)C(C)(C)
C)C1 = NC(NC
2 = CC = C3
N = C(C)C = C
(N)C3 = C2)
= CC(C) = N1		 5.24 −5.082 −8.6 0.2014
C180722_8i graphic file with name fchem-07-00324-i0023.jpg CCN(CCCNC(= O)
NC1 = C
C = C(C = C
1)C(C)(C)C)C
1 = NC(NC
2 = CC = C3
N = C(C)C = C
(N)C3 = C2)
= CC(C) = N1		 5.1 −5.542 −9 0.9797
C180722_9b graphic file with name fchem-07-00324-i0024.jpg CC1 = NC(NCC
CNC(= O)NC
2 = CC(=
CC(= C2)
C(F)(F)F)C
(F)(F)F) =
NC(NC2 = CC
= C3N = C(C)
C = C(N)C3
= C2) = C1		 5.06 −7.433 −8.7 0.9993
C180722_9e graphic file with name fchem-07-00324-i0025.jpg CC1 = NC(NCC
CCCCNC(=
O)NC2 = CC(=
CC(= C2)C(F)
(F)F)C(F)(F)F) =
NC(NC2 = CC
= C3N = C(C)C
= C(N)C3 =
C2) = C1		 5.45 −7.664 −9.3 0.9985