Datasets:
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HiQBind

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PDBID
stringlengths
4
4
Resolution
stringlengths
1
13
Year
int64
1.98k
2.02k
Ligand Name
stringlengths
1
7
Ligand Chain
stringclasses
53 values
Ligand Residue Number
stringlengths
1
9
Binding Affinity Measurement
stringclasses
4 values
Binding Affinity Sign
stringclasses
6 values
Binding Affinity Value
float64
0
500M
Binding Affinity Unit
stringclasses
6 values
Log Binding Affinity
float64
-14
2.97
⌀
Binding Affinity Source
stringclasses
3 values
Binding Affinity Annotation
stringlengths
6
72
Protein UniProtID
stringlengths
6
55
⌀
Protein UniProtName
stringlengths
2
575
⌀
Ligand SMILES
stringlengths
4
352
Ligand MW
float64
44
1.82k
Ligand LogP
float64
-23.01
13.7
Ligand TPSA
float64
0
786
Ligand NumRotBond
int64
0
59
Ligand NumHeavyAtoms
int64
3
120
Ligand NumHDon
int64
0
30
Ligand NumHAcc
int64
0
56
Ligand QED
float64
0.01
0.95
4z1f
2.703
2,015
H71
A
1001
ic50
=
205
nM
-6.688246
BindingDB
IC50=205nM
Q12931
Heat shock protein 75 kDa, mitochondrial
CC(C)[NH2+]CCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21
513.385
2.2549
104.69
7
28
2
8
0.369073
4z1g
3.1
2,015
94M
A
601
ki
=
62
nM
-7.207608
BindingDB
Ki=62nM,IC50=90nM
Q12931
Heat shock protein 75 kDa, mitochondrial
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
318.768
2.13064
91.74
3
22
1
7
0.743725
4z1j
1.27
2,015
4KC
A
302
ki
=
7.7
nM
-8.113509
MOAD
Ki=7.7nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1ccc(C(=O)N2CCc3ccccc3C2)cc1
316.382
1.5325
80.47
2
22
1
3
0.912162
4z1k
1.35
2,015
4KB
A
302
ki
=
4.7
nM
-8.327902
MOAD
Ki=4.7nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1
348.38
0.9437
120.93
2
24
3
5
0.697651
4z1q
1.399
2,015
558
A
201
ic50
=
0.015
uM
-7.823909
MOAD
ic50=0.015uM
O60885
Bromodomain-containing protein 4
Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
416.916
5.12852
72.86
2
30
1
6
0.490083
4z1q
1.399
2,015
558
B
201
ic50
=
0.015
uM
-7.823909
MOAD
ic50=0.015uM
O60885
Bromodomain-containing protein 4
Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@H]2C
416.916
5.12852
72.86
2
30
1
6
0.490083
4z1s
1.06
2,015
559
A
201
ic50
=
0.79
uM
-6.102373
MOAD
ic50=0.79uM
O60885
Bromodomain-containing protein 4
Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@@H]2C
416.916
5.12852
72.86
2
30
1
6
0.490083
4z1s
1.06
2,015
559
B
201
ic50
=
0.79
uM
-6.102373
MOAD
ic50=0.79uM
O60885
Bromodomain-containing protein 4
Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)C[C@@H]2C
416.916
5.12852
72.86
2
30
1
6
0.490083
4z22
2.62
2,016
4KG
A
401
ic50
=
340
nM
-6.468521
BindingDB
IC50=340nM
P46925,P46925
Plasmepsin-2,Plasmepsin-2
Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1
397.478
4.566
70.14
4
30
1
5
0.547764
4z22
2.62
2,016
4KG
B
401
ic50
=
340
nM
-6.468521
BindingDB
IC50=340nM
P46925,P46925
Plasmepsin-2,Plasmepsin-2
Nc1nc2cc(-c3ccccc3)ccc2c(=O)n1C[C@H]1CC[C@@H](c2ccccc2)O1
397.478
4.566
70.14
4
30
1
5
0.547764
4z2b
1.8
2,015
4LC
A
705
ki
=
17.5
nM
-7.756962
MOAD
Ki=17.5nM
Q6L8Q7
2',5'-phosphodiesterase 12
Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2ccc(C(=O)N3CCO[C@@H](c4ccccc4)[C@@H]3CO)cc21
491.551
4.16788
107.17
4
37
2
6
0.39248
4z2h
2.35
2,015
M6A
A
501
ic50
=
8.3
uM
-5.080922
MOAD
ic50=8.3uM
P11797
Chitinase B
C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCNC(=[NH2+])NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
684.852
0.0253
211.53
7
48
7
10
0.062502
4z2i
2.0
2,015
M6B
A
502
ic50
=
0.036
uM
-7.443697
MOAD
ic50=0.036uM
P11797
Chitinase B
C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCNC(=[NH2+])NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
698.879
0.4154
211.53
8
49
7
10
0.060701
4z2i
2.0
2,015
M6B
A
501
ic50
=
0.036
uM
-7.443697
MOAD
ic50=0.036uM
P11797
Chitinase B
C#CCO[C@@H]1[C@@H](C)[C@H](OC(=O)NCCCNC(=[NH2+])NC(=O)NC)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H]2C)[C@H](C)C[C@@]1(C)O
698.879
0.4154
211.53
8
49
7
10
0.060701
4z3d
1.8
2,015
GSH
A
301
kd
=
0.000011
M
-4.940516
MOAD
Ka=87200.0M^-1
P16152
Carbonyl reductase [NADPH] 1
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
4z3d
1.8
2,015
GSH
B
301
kd
=
0.000011
M
-4.940516
MOAD
Ka=87200.0M^-1
P16152
Carbonyl reductase [NADPH] 1
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
4z3d
1.8
2,015
GSH
C
301
kd
=
0.000011
M
-4.940516
MOAD
Ka=87200.0M^-1
P16152
Carbonyl reductase [NADPH] 1
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
4z3d
1.8
2,015
GSH
D
301
kd
=
0.000011
M
-4.940516
MOAD
Ka=87200.0M^-1
P16152
Carbonyl reductase [NADPH] 1
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
4z3k
2.35
2,015
4KL
A
802
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P35270
Sepiapterin reductase
O=C([O-])c1cc(O)c2cccc(O)c2n1
204.161
0.0095
93.48
1
15
2
5
0.681937
4z3k
2.35
2,015
4KL
B
302
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P35270
Sepiapterin reductase
O=C([O-])c1cc(O)c2cccc(O)c2n1
204.161
0.0095
93.48
1
15
2
5
0.681937
4z3k
2.35
2,015
4KL
C
302
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P35270
Sepiapterin reductase
O=C([O-])c1cc(O)c2cccc(O)c2n1
204.161
0.0095
93.48
1
15
2
5
0.681937
4z3k
2.35
2,015
4KL
D
302
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P35270
Sepiapterin reductase
O=C([O-])c1cc(O)c2cccc(O)c2n1
204.161
0.0095
93.48
1
15
2
5
0.681937
4z3v
1.6
2,015
4L6
A
705
ic50
=
4
nM
-8.39794
MOAD
ic50=4.0nM
Q06187
Tyrosine-protein kinase BTK
Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
318.34
2.16262
123.57
2
24
3
5
0.522265
4z55
1.55
2,016
4LO
A
1503
ic50
=
13
nM
-7.886057
MOAD
ic50=13.0nM
Q9UM73
ALK tyrosine kinase receptor
Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c[nH]nc3n2)c(OC(C)C)cc1[C@H]1CC[N@@H+](C)CC1
578.763
4.50992
126.33
9
41
4
8
0.228618
4z5x
2.1
2,015
GDE
A
901
ki
=
1,730
uM
-2.761954
MOAD
Ki=1730.0uM
P00489
Glycogen phosphorylase, muscle form
O=C([O-])c1cc(O)c(O)c(O)c1
169.112
-0.8331
100.82
1
12
3
5
0.47596
4z69
2.187
2,016
DIF
A
1008
kd
=
2,455
nM
-5.609949
BindingDB
Kd=2455nM,Ki=99999999999999nM
P02768
Serum albumin
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
295.145
3.0294
52.16
4
19
1
3
0.942916
4z69
2.187
2,016
DIF
A
1006
kd
=
2,455
nM
-5.609949
BindingDB
Kd=2455nM,Ki=99999999999999nM
P02768
Serum albumin
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
295.145
3.0294
52.16
4
19
1
3
0.942916
4z69
2.187
2,016
DIF
A
1007
kd
=
2,455
nM
-5.609949
BindingDB
Kd=2455nM,Ki=99999999999999nM
P02768
Serum albumin
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
295.145
3.0294
52.16
4
19
1
3
0.942916
4z69
2.187
2,016
DIF
I
1006
kd
=
2,455
nM
-5.609949
BindingDB
Kd=2455nM,Ki=99999999999999nM
P02768
Serum albumin
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
295.145
3.0294
52.16
4
19
1
3
0.942916
4z6h
1.8
2,015
4L2
A
201
kd
=
612
nM
-6.213249
MOAD
Kd=612.0nM
Q9H8M2
Bromodomain-containing protein 9
Cc1cc(=O)n(C)c2cc(N3CCCCC3=O)ccc12
270.332
2.36382
42.31
1
20
0
3
0.79803
4z6h
1.8
2,015
4L2
B
201
kd
=
612
nM
-6.213249
MOAD
Kd=612.0nM
Q9H8M2
Bromodomain-containing protein 9
Cc1cc(=O)n(C)c2cc(N3CCCCC3=O)ccc12
270.332
2.36382
42.31
1
20
0
3
0.79803
4z6i
1.95
2,015
4L3
A
201
kd
=
493
nM
-6.307153
BindingDB
Kd=493nM
Q9H8M2
Bromodomain-containing protein 9
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12
461.562
4.60832
80.64
3
34
1
5
0.617783
4z6i
1.95
2,015
4L3
B
201
kd
=
493
nM
-6.307153
BindingDB
Kd=493nM
Q9H8M2
Bromodomain-containing protein 9
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NC(=O)OC(C)(C)C)[C@H]3c3ccccc3)ccc12
461.562
4.60832
80.64
3
34
1
5
0.617783
4z7h
2.9
2,015
4L5
A
1001
ic50
=
1,180
nM
-5.928118
BindingDB
EC50=143nM,IC50=1180nM
O75460
Serine/threonine-protein kinase/endoribonuclease IRE1
COc1cc(-c2cnc3ccc(NC(C)C)nn23)ccc1C(N)=O
325.372
2.3241
94.54
5
24
2
6
0.750523
4z7h
2.9
2,015
4L5
B
1001
ic50
=
1,180
nM
-5.928118
BindingDB
EC50=143nM,IC50=1180nM
O75460
Serine/threonine-protein kinase/endoribonuclease IRE1
COc1cc(-c2cnc3ccc(NC(C)C)nn23)ccc1C(N)=O
325.372
2.3241
94.54
5
24
2
6
0.750523
4z87
2.25
2,015
GDP
A
602
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6,Q756Z6
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
A
603
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6,Q756Z6
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
A
604
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6,Q756Z6,Q756Z6
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
B
604
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6,Q756Z6,Q756Z6
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
B
602
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6,Q756Z6
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
B
603
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6,Q756Z6
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
C
604
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6,Q756Z6
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
C
603
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6
Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
C
602
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6
Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
D
603
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6,Q756Z6
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
D
601
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6
Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z87
2.25
2,015
GDP
D
602
ki
=
210
uM
-3.677781
MOAD
Ki=210.0uM
Q756Z6
Inosine-5'-monophosphate dehydrogenase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
4z8d
2.0
2,016
4LB
A
401
ic50
=
6
uM
-5.221849
MOAD
ic50=6.0uM
P0A6R0,P0A6R0
3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3
O=C(NC[C@H]1CC[C@@H](C(=O)[O-])CC1)OCc1ccccc1Cl
324.784
2.1225
78.46
5
22
1
4
0.899509
4z8d
2.0
2,016
4LB
B
401
ic50
=
6
uM
-5.221849
MOAD
ic50=6.0uM
P0A6R0,P0A6R0
3-oxoacyl-[acyl-carrier-protein] synthase 3,3-oxoacyl-[acyl-carrier-protein] synthase 3
O=C(NC[C@H]1CC[C@H](C(=O)[O-])CC1)OCc1ccccc1Cl
324.784
2.1225
78.46
5
22
1
4
0.899509
4z93
1.27
2,015
4LD
A
501
kd
=
44.6
nM
-7.350665
MOAD
Kd=44.6nM
O60885
Bromodomain-containing protein 4
COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3c(C4CC4)n[nH]c3C)c12
413.481
5.57246
92.62
4
31
2
5
0.401592
4z9l
2.1
2,015
880
A
502
ic50
=
1.6
nM
-8.79588
MOAD
ic50=1.6nM
P53779
Mitogen-activated protein kinase 10
CCCn1c(C2CC[NH2+]CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
514.525
5.9093
72.24
7
35
2
5
0.411364
4za0
2.31
2,016
PAH
A
503
ic50
=
62.3
nM
-7.205512
BindingDB
IC50=62.3nM
P09104
Gamma-enolase
O=C(CP(=O)([O-])[O-])NO
153.03
-2.5945
112.52
2
9
2
5
0.256425
4za0
2.31
2,016
PAH
B
503
ic50
=
62.3
nM
-7.205512
BindingDB
IC50=62.3nM
P09104
Gamma-enolase
O=C(CP(=O)([O-])[O-])NO
153.03
-2.5945
112.52
2
9
2
5
0.256425
4zae
1.86
2,015
4M1
A
301
ki
=
3.6
nM
-8.443697
MOAD
Ki=3.6nM
P00740,P00740
Coagulation factor IX,Coagulation factor IX
Cc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c2cc1C
505.409
5.62914
88.49
6
35
2
5
0.313233
4zaf
1.71
2,015
4LR
A
301
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
Q9HX08
Probable aromatic acid decarboxylase
CC(C)=CCOP(=O)([O-])[O-]
164.097
-0.2021
72.42
3
10
0
4
0.42727
4zag
1.68
2,015
4LR
A
301
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
Q9HX08
Probable aromatic acid decarboxylase
CC(C)=CCOP(=O)([O-])[O-]
164.097
-0.2021
72.42
3
10
0
4
0.42727
4zal
1.62
2,015
4LR
A
301
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
Q9HX08
UbiX
CC(C)=CCOP(=O)([O-])[O-]
164.097
-0.2021
72.42
3
10
0
4
0.42727
4zan
1.76
2,015
4LR
A
301
kd
=
12
uM
-4.920819
MOAD
Kd=12.0uM
Q9HX08
UbiX
CC(C)=CCOP(=O)([O-])[O-]
164.097
-0.2021
72.42
3
10
0
4
0.42727
4zau
2.8
2,015
YY3
A
1101
ki
=
14
nM
-7.853872
BindingDB
IC50=2.0nM,Ki=14nM,EC50=6.0nM
P00533
Epidermal growth factor receptor
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[NH+](C)C
500.627
3.0927
88.75
10
37
3
7
0.290194
4zb6
1.801
2,015
GDS
A
300
kd
=
0.53
uM
-6.275724
MOAD
Kd=0.53uM
A0A0R4I980,A0A0R4I980
PcUre2p4,PcUre2p4
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zb6
1.801
2,015
GDS
B
300
kd
=
0.53
uM
-6.275724
MOAD
Kd=0.53uM
A0A0R4I980,A0A0R4I980
PcUre2p4,PcUre2p4
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zb6
1.801
2,015
GDS
C
300
kd
=
0.53
uM
-6.275724
MOAD
Kd=0.53uM
A0A0R4I980,A0A0R4I980
PcUre2p4,PcUre2p4
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zb6
1.801
2,015
GDS
D
300
kd
=
0.53
uM
-6.275724
MOAD
Kd=0.53uM
A0A0R4I980,A0A0R4I980
PcUre2p4,PcUre2p4
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zb8
2.0
2,015
GDS
A
300
kd
=
0.94
uM
-6.026872
MOAD
Kd=0.94uM
A0A0R4I981
PcUre2p6
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zb9
2.403
2,015
GDS
A
300
kd
=
3.09
uM
-5.510042
MOAD
Kd=3.09uM
A0A0R4I985,A0A0R4I985
PcUre2p8,PcUre2p8
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zb9
2.403
2,015
GDS
D
300
kd
=
3.09
uM
-5.510042
MOAD
Kd=3.09uM
A0A0R4I985,A0A0R4I985
PcUre2p8,PcUre2p8
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zba
1.501
2,015
GDS
A
300
kd
=
3.09
uM
-5.510042
MOAD
Kd=3.09uM
A0A0R4I985,A0A0R4I985,A0A0R4I985
PcUre2p8,PcUre2p8,PcUre2p8
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zba
1.501
2,015
GDS
B
300
kd
=
3.09
uM
-5.510042
MOAD
Kd=3.09uM
A0A0R4I985,A0A0R4I985
PcUre2p8,PcUre2p8
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zba
1.501
2,015
GDS
C
300
kd
=
3.09
uM
-5.510042
MOAD
Kd=3.09uM
A0A0R4I985,A0A0R4I985
PcUre2p8,PcUre2p8
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zba
1.501
2,015
GDS
D
301
kd
=
3.09
uM
-5.510042
MOAD
Kd=3.09uM
A0A0R4I985,A0A0R4I985
PcUre2p8,PcUre2p8
[NH3+][C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-])C(=O)[O-]
610.624
-10.6492
332.2
21
40
6
14
0.051898
4zbd
1.12
2,015
GSH
A
300
kd
=
1.6
uM
-5.79588
MOAD
Kd=1.6uM
A0A0R4I981,A0A0R4I981
PcUre2p6,PcUre2p6
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
4zbd
1.12
2,015
GSH
B
300
kd
=
1.6
uM
-5.79588
MOAD
Kd=1.6uM
A0A0R4I981,A0A0R4I981
PcUre2p6,PcUre2p6
[NH3+][C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[O-]
306.32
-5.5923
166.1
9
20
4
7
0.309818
4zbf
2.2
2,015
4M7
A
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
B
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
C
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
D
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
E
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
F
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820,Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
G
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
H
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
I
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
J
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
K
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbf
2.2
2,015
4M7
L
400
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC[S@@]3=O
432.521
3.6809
71.36
6
31
0
5
0.435931
4zbi
2.5
2,015
4M6
A
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
B
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
C
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820,Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
D
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
E
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
F
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
G
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
H
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
I
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
J
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
K
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820,Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbi
2.5
2,015
4M6
L
400
ki
=
0.31
uM
-6.508638
MOAD
Ki=0.31uM
Q07820
Induced myeloid leukemia cell differentiation protein Mcl-1
O=C([O-])c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3
384.455
4.1158
54.29
6
29
0
4
0.470122
4zbq
1.92
2,015
DIF
A
601
kd
=
0.000026
M
-4.591065
MOAD
Ka=39000.0M^-1
P35747
Serum albumin
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
295.145
3.0294
52.16
4
19
1
3
0.942916
4zbr
2.19
2,015
NPS
A
602
kd
=
0
M
-6.888179
MOAD
Ka=7730000.0M^-1
P35747
Serum albumin
COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1
229.255
1.7018
49.36
3
17
0
3
0.804489
4zbr
2.19
2,015
DIF
A
601
kd
=
0.000026
M
-4.591065
MOAD
Ka=39000.0M^-1
P35747
Serum albumin
O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl
295.145
3.0294
52.16
4
19
1
3
0.942916
4zbr
2.19
2,015
NPS
A
603
kd
=
0
M
-6.888179
MOAD
Ka=7730000.0M^-1
P35747
Serum albumin
COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1
229.255
1.7018
49.36
3
17
0
3
0.804489