Datasets:
StructureCloud
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HiQBind

Dataset card Data Studio Files
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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
6g0v
1.09
2,018
EGZ
A
301
kd
=
166
uM
-3.779892
MOAD
Kd=166.0uM
P17931
Galectin-3
O=C1N[C@H](C(=O)[O-])CC2=C1S[C@H]1[C@@H](O2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
494.451
-5.7684
227.53
5
33
7
14
0.18893
6g0w
2.34
2,018
EGW
A
1901
ic50
=
5.2
uM
-5.283997
MOAD
ic50=5.2uM
Q460N5,Q460N5
Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14
NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2)cc1
418.468
4.7367
72.63
5
31
1
3
0.650677
6g0w
2.34
2,018
EGW
B
1901
ic50
=
5.2
uM
-5.283997
MOAD
ic50=5.2uM
Q460N5,Q460N5
Poly [ADP-ribose] polymerase 14,Poly [ADP-ribose] polymerase 14
NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccc(F)cc4)CC3)c2)cc1
418.468
4.7367
72.63
5
31
1
3
0.650677
6g0z
2.15
2,018
GDP
A
301
kd
=
4.84
uM
-5.315155
MOAD
Kd=4.84uM
A0A0H2XK72
Ribosome biogenesis GTPase A
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
6g0z
2.15
2,018
GDP
B
301
kd
=
4.84
uM
-5.315155
MOAD
Kd=4.84uM
A0A0H2XK72,A0A0H2XK72
Ribosome biogenesis GTPase A,Ribosome biogenesis GTPase A
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
6g14
1.8
2,018
G4P
A
301
kd
=
3.26
uM
-5.486782
MOAD
Kd=3.26uM
A0A0H2XK72
Ribosome biogenesis GTPase A
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1
597.112
-6.0107
362.61
10
36
3
21
0.214438
6g14
1.8
2,018
G4P
B
301
kd
=
3.26
uM
-5.486782
MOAD
Kd=3.26uM
A0A0H2XK72,A0A0H2XK72
Ribosome biogenesis GTPase A,Ribosome biogenesis GTPase A
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1
597.112
-6.0107
362.61
10
36
3
21
0.214438
6g2r
2.1
2,019
EJK
A
301
kd
=
0.35
nM
-9.455932
MOAD
Kd=0.35nM
P08191,P08191
Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin
N#Cc1c(F)c(F)c(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c(F)c1F
463.767
1.61378
123.17
4
31
4
7
0.401112
6g2r
2.1
2,019
EJK
B
301
kd
=
0.35
nM
-9.455932
MOAD
Kd=0.35nM
P08191,P08191
Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin
N#Cc1c(F)c(F)c(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c(F)c1F
463.767
1.61378
123.17
4
31
4
7
0.401112
6g2s
2.2
2,019
EJN
A
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191
Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g2s
2.2
2,019
EJN
B
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191,P08191,P08191
Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g2s
2.2
2,019
EJN
C
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191,P08191
Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g2s
2.2
2,019
EJN
D
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191,P08191,P08191
Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g2s
2.2
2,019
EJN
E
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191,P08191
Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g2s
2.2
2,019
EJN
F
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191,P08191
Type 1 fimbrin D-mannose specific adhesin,Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g2s
2.2
2,019
EJN
G
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191
Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g2s
2.2
2,019
EJN
H
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191
Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g2s
2.2
2,019
EJN
I
301
kd
=
4.01
nM
-8.396856
MOAD
Kd=4.01nM
P08191
Type 1 fimbrin D-mannose specific adhesin
OC[C@H]1O[C@H](Oc2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
422.302
1.2278
99.38
4
29
4
6
0.336218
6g31
3.0
2,018
ZOL
A
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
B
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
C
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
D
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
E
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
F
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
G
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
H
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
I
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
J
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
K
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g31
3.0
2,018
ZOL
L
401
ki
=
2,700
nM
-5.568636
BindingDB
IC50=100000nM,Ki=2700nM
O95749,O95749
Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase
O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-]
268.058
-3.6434
164.43
4
16
1
9
0.545608
6g33
2.05
2,018
5ID
A
501
kd
~
7
nM
-8.154902
MOAD
Kd~7.0nM
P49759,P49759
Dual specificity protein kinase CLK1,Dual specificity protein kinase CLK1
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
392.153
-0.7704
126.65
2
20
4
8
0.494695
6g33
2.05
2,018
5ID
B
501
kd
~
7
nM
-8.154902
MOAD
Kd~7.0nM
P49759
Dual specificity protein kinase CLK1
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
392.153
-0.7704
126.65
2
20
4
8
0.494695
6g33
2.05
2,018
5ID
C
501
kd
~
7
nM
-8.154902
MOAD
Kd~7.0nM
P49759
Dual specificity protein kinase CLK1
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
392.153
-0.7704
126.65
2
20
4
8
0.494695
6g34
1.76
2,018
5ID
A
401
kd
=
5.7
nM
-8.244125
MOAD
Kd=5.7nM
Q8TF76
Serine/threonine-protein kinase haspin
Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
392.153
-0.7704
126.65
2
20
4
8
0.494695
6g35
1.55
2,018
EKK
A
802
kd
=
17.5
nM
-7.756962
MOAD
Kd=17.5nM
Q8TF76
Serine/threonine-protein kinase haspin
Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
345.153
-0.6125
126.65
2
20
4
8
0.571734
6g36
1.46
2,018
EKH
A
401
kd
=
16.3
nM
-7.787812
MOAD
Kd=16.3nM
Q8TF76
Serine/threonine-protein kinase haspin
Nc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
300.702
-0.7216
126.65
2
20
4
8
0.57612
6g37
1.48
2,018
FTU
A
801
kd
=
42.7
nM
-7.369572
MOAD
Kd=42.7nM
Q8TF76
Serine/threonine-protein kinase haspin
Nc1ncnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
284.247
-1.2359
126.65
2
20
4
8
0.54319
6g38
1.47
2,018
TBN
A
800
kd
=
239.2
nM
-6.621239
MOAD
Kd=239.2nM
Q8TF76
Serine/threonine-protein kinase haspin
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
266.257
-1.375
126.65
2
19
4
8
0.527566
6g3q
1.01
2,018
FO9
A
302
ki
=
57.9
nM
-7.237321
MOAD
Ki=57.9nM
P00918
Carbonic anhydrase 2
NC(N)=NC1=[SH]CC(CSCCC(N)=NS(N)(=O)=O)=N1
339.472
-2.0487
175.3
6
20
5
5
0.122255
6g3v
1.69
2,018
FO9
A
302
ki
=
922.4
nM
-6.035081
MOAD
Ki=922.4nM
P00915
Carbonic anhydrase 1
NC(N)=NC1=[SH]CC(CSCCC(N)=NS(N)(=O)=O)=N1
339.472
-2.0487
175.3
6
20
5
5
0.122255
6g3v
1.69
2,018
FO9
B
302
ki
=
922.4
nM
-6.035081
MOAD
Ki=922.4nM
P00915
Carbonic anhydrase 1
NC(N)=NC1=[SH]CC(CSCCC(N)=NS(N)(=O)=O)=N1
339.472
-2.0487
175.3
6
20
5
5
0.122255
6g46
2.4
2,018
ELH
A
515
ki
=
185
uM
-3.732828
MOAD
Ki=185.0uM
P80366,P80366
Fe(3+)-Zn(2+) purple acid phosphatase,Fe(3+)-Zn(2+) purple acid phosphatase
O=C([O-])c1csc(-c2cccc3ccccc23)n1
254.29
2.3268
53.02
2
18
0
4
0.704899
6g46
2.4
2,018
ELH
B
512
ki
=
185
uM
-3.732828
MOAD
Ki=185.0uM
P80366,P80366
Fe(3+)-Zn(2+) purple acid phosphatase,Fe(3+)-Zn(2+) purple acid phosphatase
O=C([O-])c1csc(-c2cccc3ccccc23)n1
254.29
2.3268
53.02
2
18
0
4
0.704899
6g4l
1.444
2,019
F45
A
304
ki
=
7
nM
-8.154902
BindingDB
Ki=7.0nM
Q9BPX1
17-beta-hydroxysteroid dehydrogenase 14
O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(O)c2)n1
325.295
3.2355
90.65
3
24
3
5
0.507885
6g5j
1.85
2,018
EM8
A
203
ic50
=
0.2
uM
-6.69897
MOAD
ic50=0.2uM
O15496
Group 10 secretory phospholipase A2
C[C@H](CC(=O)[O-])c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
405.352
2.8715
97.38
6
29
1
5
0.681949
6g5j
1.85
2,018
EM8
A
202
ic50
=
0.2
uM
-6.69897
MOAD
ic50=0.2uM
O15496
Group 10 secretory phospholipase A2
C[C@H](CC(=O)[O-])c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
405.352
2.8715
97.38
6
29
1
5
0.681949
6g5j
1.85
2,018
EM8
B
202
ic50
=
0.2
uM
-6.69897
MOAD
ic50=0.2uM
O15496
Group 10 secretory phospholipase A2
C[C@H](CC(=O)[O-])c1cccc(-n2c(C(N)=O)cc3ccc(OC(F)(F)F)cc32)c1
405.352
2.8715
97.38
6
29
1
5
0.681949
6g5l
1.21
2,019
EM5
A
302
kd
=
0.019
nM
-10.721246
MOAD
Kd=0.019nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
375.878
1.4541
121.52
6
24
4
5
0.599196
6g5l
1.21
2,019
EM5
B
302
kd
=
0.019
nM
-10.721246
MOAD
Kd=0.019nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
375.878
1.4541
121.52
6
24
4
5
0.599196
6g5l
1.21
2,019
EM5
C
302
kd
=
0.019
nM
-10.721246
MOAD
Kd=0.019nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
375.878
1.4541
121.52
6
24
4
5
0.599196
6g5l
1.21
2,019
EM5
D
302
kd
=
0.019
nM
-10.721246
MOAD
Kd=0.019nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl
375.878
1.4541
121.52
6
24
4
5
0.599196
6g5q
2.4
2,018
EMZ
A
401
kd
=
0.98
mM
-3.008774
MOAD
Kd=0.98mM
G0L713
Cytochrome P450
COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
194.183
-2.5673
99.38
2
13
4
6
0.385501
6g5q
2.4
2,018
EMZ
B
402
kd
=
0.98
mM
-3.008774
MOAD
Kd=0.98mM
G0L713
Cytochrome P450
COC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
194.183
-2.5673
99.38
2
13
4
6
0.385501
6g5u
1.7
2,019
ENN
A
302
kd
=
6.3
nM
-8.200659
MOAD
Kd=6.3nM
Q8N1Q1
Carbonic anhydrase 13
CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
325.217
2.1707
89.26
5
19
2
3
0.813174
6g5u
1.7
2,019
ENN
B
302
kd
=
6.3
nM
-8.200659
MOAD
Kd=6.3nM
Q8N1Q1
Carbonic anhydrase 13
CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
325.217
2.1707
89.26
5
19
2
3
0.813174
6g6t
1.12
2,019
ENN
A
304
kd
=
0.16
nM
-9.79588
MOAD
Kd=0.16nM
P00918
Carbonic anhydrase 2
CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
325.217
2.1707
89.26
5
19
2
3
0.813174
6g6y
1.8
2,018
EOK
A
403
kd
=
220
nM
-6.657577
MOAD
Kd=220.0nM
P52732
Kinesin-like protein KIF11
CC(=O)N=C1NN(C(C)=O)[C@](C)(c2ccccc2)S1
277.349
1.8617
61.77
1
19
1
3
0.850852
6g6y
1.8
2,018
ADP
A
401
ic50
=
0.74
uM
-6.130768
MOAD
ic50=0.74uM
P52732
Kinesin-like protein KIF11
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.179
-3.642
241.09
6
27
3
15
0.378904
6g7a
1.42
2,019
EOQ
A
303
kd
=
0.041
nM
-10.387216
MOAD
Kd=0.041nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
383.857
1.3216
121.52
7
25
4
5
0.57414
6g7a
1.42
2,019
EOQ
B
305
kd
=
0.041
nM
-10.387216
MOAD
Kd=0.041nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
383.857
1.3216
121.52
7
25
4
5
0.57414
6g7a
1.42
2,019
EOQ
C
305
kd
=
0.041
nM
-10.387216
MOAD
Kd=0.041nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
383.857
1.3216
121.52
7
25
4
5
0.57414
6g7a
1.42
2,019
EOQ
D
307
kd
=
0.041
nM
-10.387216
MOAD
Kd=0.041nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
383.857
1.3216
121.52
7
25
4
5
0.57414
6g8f
2.043
2,018
K0I
A
1503
ic50
=
69,000
nM
-4.161151
BindingDB
IC50=69000nM
O15550
Lysine-specific demethylase 6A
O=C([O-])CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1
388.451
1.6957
94.07
6
29
1
7
0.686699
6g91
1.8
2,018
EQW
A
403
ic50
=
3,200
nM
-5.49485
MOAD
ic50=3200.0nM
P28482
Mitogen-activated protein kinase 1
Clc1cnc(NC2CCOCC2)nc1
213.668
1.7209
47.04
2
14
1
4
0.812906
6g92
1.99
2,018
ERZ
A
404
ic50
=
76,000
nM
-4.119186
MOAD
ic50=76000.0nM
P28482
Mitogen-activated protein kinase 1
Cc1cnc(Nc2cnn(C)c2C)nc1
203.249
1.57054
55.63
2
15
1
5
0.804524
6g93
1.67
2,018
EU2
A
406
ic50
=
11
nM
-7.958607
MOAD
ic50=11.0nM
P28482
Mitogen-activated protein kinase 1
O=C1NCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
344.802
2.6313
76.14
3
24
2
5
0.894781
6g97
1.9
2,018
EQZ
A
407
ic50
=
4.2
nM
-8.376751
MOAD
ic50=4.2nM
P28482
Mitogen-activated protein kinase 1
COCCN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
402.882
2.9901
76.58
6
28
1
6
0.799998
6g98
2.47
2,018
ER5
A
302
kd
=
0.16
nM
-9.79588
MOAD
Kd=0.16nM
Q16790,Q16790,Q16790
Carbonic anhydrase 9,Carbonic anhydrase 9,Carbonic anhydrase 9
NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)[O-])cc2)c(F)c1NC1CCCCCCCCCCC1
571.707
5.5348
112.32
8
38
2
6
0.318127
6g98
2.47
2,018
ER5
B
302
kd
=
0.16
nM
-9.79588
MOAD
Kd=0.16nM
Q16790,Q16790
Carbonic anhydrase 9,Carbonic anhydrase 9
NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)[O-])cc2)c(F)c1NC1CCCCCCCCCCC1
571.707
5.5348
112.32
8
38
2
6
0.318127
6g98
2.47
2,018
ER5
C
302
kd
=
0.16
nM
-9.79588
MOAD
Kd=0.16nM
Q16790,Q16790,Q16790
Carbonic anhydrase 9,Carbonic anhydrase 9,Carbonic anhydrase 9
NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)[O-])cc2)c(F)c1NC1CCCCCCCCCCC1
571.707
5.5348
112.32
8
38
2
6
0.318127
6g98
2.47
2,018
ER5
D
302
kd
=
0.16
nM
-9.79588
MOAD
Kd=0.16nM
Q16790,Q16790
Carbonic anhydrase 9,Carbonic anhydrase 9
NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)[O-])cc2)c(F)c1NC1CCCCCCCCCCC1
571.707
5.5348
112.32
8
38
2
6
0.318127
6g9a
1.91
2,018
ESQ
A
404
ic50
=
21
nM
-7.677781
MOAD
ic50=21.0nM
P28482
Mitogen-activated protein kinase 1
O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC[NH+]1CCOCC1
458.97
1.2588
81.02
6
32
2
6
0.678003
6g9d
1.8
2,018
ER8
A
406
ic50
=
4.3
nM
-8.366532
MOAD
ic50=4.3nM
P28482
Mitogen-activated protein kinase 1
CC(C)(C)NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
457.962
3.2584
96.45
5
32
2
6
0.714949
6g9h
1.73
2,018
ERW
A
405
ic50
=
4
nM
-8.39794
MOAD
ic50=4.0nM
P28482
Mitogen-activated protein kinase 1
CN(C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)C(C)(C)C
471.989
3.6006
87.66
5
33
1
6
0.71643
6g9j
1.98
2,018
ERK
A
403
ic50
=
4.1
nM
-8.387216
MOAD
ic50=4.1nM
P28482
Mitogen-activated protein kinase 1
C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
506.006
4.2211
96.45
7
36
2
6
0.498797
6g9m
1.86
2,018
ESW
A
404
ic50
=
7.9
nM
-8.102373
MOAD
ic50=7.9nM
P28482
Mitogen-activated protein kinase 1
CC(C)(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccccc1
520.033
4.3952
96.45
7
37
2
6
0.480209
6g9n
1.76
2,018
ESN
A
407
ic50
=
3
nM
-8.522879
MOAD
ic50=3.0nM
P28482
Mitogen-activated protein kinase 1
Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1
550.059
3.89042
116.68
8
39
3
7
0.390091
6g9u
1.75
2,018
ETK
A
302
kd
=
0.2
nM
-9.69897
MOAD
Kd=0.2nM
Q16790,Q16790,Q16790
Carbonic anhydrase 9,Carbonic anhydrase 9,Carbonic anhydrase 9
NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)[O-])cc2)c(F)c1NC1CCCCCCC1
515.599
3.9744
112.32
8
34
2
6
0.40641
6g9u
1.75
2,018
ETK
B
302
kd
=
0.2
nM
-9.69897
MOAD
Kd=0.2nM
Q16790,Q16790
Carbonic anhydrase 9,Carbonic anhydrase 9
NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)[O-])cc2)c(F)c1NC1CCCCCCC1
515.599
3.9744
112.32
8
34
2
6
0.40641
6g9u
1.75
2,018
ETK
C
302
kd
=
0.2
nM
-9.69897
MOAD
Kd=0.2nM
Q16790,Q16790,Q16790
Carbonic anhydrase 9,Carbonic anhydrase 9,Carbonic anhydrase 9
NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)[O-])cc2)c(F)c1NC1CCCCCCC1
515.599
3.9744
112.32
8
34
2
6
0.40641
6g9u
1.75
2,018
ETK
D
302
kd
=
0.2
nM
-9.69897
MOAD
Kd=0.2nM
Q16790,Q16790
Carbonic anhydrase 9,Carbonic anhydrase 9
NS(=O)(=O)c1c(F)c(F)c(SCCc2ccc(C(=O)[O-])cc2)c(F)c1NC1CCCCCCC1
515.599
3.9744
112.32
8
34
2
6
0.40641
6gbt
2.1
2,019
F45
A
302
ki
=
7
nM
-8.154902
BindingDB
Ki=7.0nM
Q9BPX1
17-beta-hydroxysteroid dehydrogenase 14
O=C(c1ccc(F)c(O)c1)c1cccc(-c2ccc(O)c(O)c2)n1
325.295
3.2355
90.65
3
24
3
5
0.507885
6gbw
1.45
2,019
EU5
H
306
ki
=
3.51
nM
-8.454693
MOAD
Ki=3.51nM
P00734,P00734
Prothrombin,Prothrombin
NC(=[NH2+])NCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1C[NH3+]
580.155
-1.3791
186.86
13
39
6
4
0.096344
6gbx
1.72
2,018
S77
A
403
ki
=
0.02
uM
-7.69897
MOAD
Ki=0.02uM
Q16769
Glutaminyl-peptide cyclotransferase
Cn1cnnc1C1CCN(c2ncccc2-c2ccc(F)nc2)CC1
338.39
2.7952
59.73
3
25
0
6
0.687416
6gbx
1.72
2,018
S77
B
403
ki
=
0.02
uM
-7.69897
MOAD
Ki=0.02uM
Q16769
Glutaminyl-peptide cyclotransferase
Cn1cnnc1C1CCN(c2ncccc2-c2ccc(F)nc2)CC1
338.39
2.7952
59.73
3
25
0
6
0.687416
6gbx
1.72
2,018
S77
C
403
ki
=
0.02
uM
-7.69897
MOAD
Ki=0.02uM
Q16769
Glutaminyl-peptide cyclotransferase
Cn1cnnc1C1CCN(c2ncccc2-c2ccc(F)nc2)CC1
338.39
2.7952
59.73
3
25
0
6
0.687416
6gck
2.14
2,019
EUB
A
302
ic50
=
0.67
uM
-6.173925
MOAD
ic50=0.67uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
N#Cc1ccc(COc2ccc3nc(N)sc3c2)cc1
281.34
3.32918
71.93
3
20
1
5
0.798906
6gck
2.14
2,019
EUB
B
302
ic50
=
0.67
uM
-6.173925
MOAD
ic50=0.67uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
N#Cc1ccc(COc2ccc3nc(N)sc3c2)cc1
281.34
3.32918
71.93
3
20
1
5
0.798906
6gck
2.14
2,019
EUB
C
302
ic50
=
0.67
uM
-6.173925
MOAD
ic50=0.67uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
N#Cc1ccc(COc2ccc3nc(N)sc3c2)cc1
281.34
3.32918
71.93
3
20
1
5
0.798906
6gck
2.14
2,019
EUB
D
302
ic50
=
0.67
uM
-6.173925
MOAD
ic50=0.67uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
N#Cc1ccc(COc2ccc3nc(N)sc3c2)cc1
281.34
3.32918
71.93
3
20
1
5
0.798906
6gcl
1.95
2,019
EUE
A
302
ic50
=
34.2
uM
-4.465974
MOAD
ic50=34.2uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
CS(=O)(=O)c1ccc2nc(N)sc2c1
228.298
1.282
73.05
1
14
1
5
0.797645
6gcl
1.95
2,019
EUE
B
302
ic50
=
34.2
uM
-4.465974
MOAD
ic50=34.2uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
CS(=O)(=O)c1ccc2nc(N)sc2c1
228.298
1.282
73.05
1
14
1
5
0.797645
6gcl
1.95
2,019
EUE
C
302
ic50
=
34.2
uM
-4.465974
MOAD
ic50=34.2uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
CS(=O)(=O)c1ccc2nc(N)sc2c1
228.298
1.282
73.05
1
14
1
5
0.797645
6gcl
1.95
2,019
EUE
D
302
ic50
=
34.2
uM
-4.465974
MOAD
ic50=34.2uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
CS(=O)(=O)c1ccc2nc(N)sc2c1
228.298
1.282
73.05
1
14
1
5
0.797645
6gcp
1.52
2,019
EUK
A
302
ic50
=
0.9
uM
-6.045757
MOAD
ic50=0.9uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
Nc1nc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2s1
341.288
5.4776
38.91
3
20
1
4
0.641459
6gcp
1.52
2,019
EUK
B
302
ic50
=
0.9
uM
-6.045757
MOAD
ic50=0.9uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
Nc1nc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2s1
341.288
5.4776
38.91
3
20
1
4
0.641459
6gcp
1.52
2,019
EUK
C
302
ic50
=
0.9
uM
-6.045757
MOAD
ic50=0.9uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
Nc1nc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2s1
341.288
5.4776
38.91
3
20
1
4
0.641459
6gcp
1.52
2,019
EUK
D
302
ic50
=
0.9
uM
-6.045757
MOAD
ic50=0.9uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
Nc1nc2ccc(SCc3ccc(Cl)c(Cl)c3)cc2s1
341.288
5.4776
38.91
3
20
1
4
0.641459
6gcq
1.58
2,019
EUH
A
302
ic50
=
0.5
uM
-6.30103
MOAD
ic50=0.5uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
Nc1nc2ccc(SC(F)(F)F)cc2s1
250.27
3.4904
38.91
1
15
1
4
0.787275
6gcq
1.58
2,019
EUH
B
302
ic50
=
0.5
uM
-6.30103
MOAD
ic50=0.5uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
Nc1nc2ccc(SC(F)(F)F)cc2s1
250.27
3.4904
38.91
1
15
1
4
0.787275