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ZINC ID
Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
Annotations; Similarity
Structure

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71185470
 
#1

Isoprenoid synthase IS-EFI: N-FGPP
ref: mol2, SDF, SMILES, flexibase
5.52,16,-208.38,1,8,-2, 519.556, 18
mid: mol2, SDF, SMILES, flexibase
5.52,14.84,-107.46,2,8,-1, 520.564, 18
13473659
 
#2

Isoprenoid synthase IS-EFI: N-GGPP
BindingDB.org: 50113289
ChEMBL12: CHEMBL71360
ChEMBL12 10uM: CHEMBL71360
ChEMBL19: CHEMBL71360...8 total


Similar to: 31976994, 31976995,
13473658
 
#3

Isoprenoid synthase IS-EFI: N-GGPP
BindingDB.org: 50113289
ChEMBL12 10uM: CHEMBL71360
ChEMBL19: CHEMBL71360
ChemDB: 7975529...8 total

ref: mol2, SDF, SMILES, flexibase
3.67,12.49,-208.37,1,8,-2, 451.437, 15
mid: mol2, SDF, SMILES, flexibase
3.67,11.33,-107.57,2,8,-1, 452.445, 15

Similar to: 31976994, 31976995,
38220001
 
#4

Isoprenoid synthase IS-EFI: GGSPP
Protein Databank: GGS
PubChem: 11081875
ref: mol2, SDF, SMILES, flexibase
5.76,15.27,-244.33,0,6,-3, 463.493, 14
mid: mol2, SDF, SMILES, flexibase
5.76,14.12,-121.77,1,6,-2, 464.501, 14

Similar to: 53683614, 58660772, 12504469, 12504468, ... 4 in total.
12504468
 
#5

Isoprenoid synthase IS-EFI: FSPP
Biocyc via PubChem: CPD0-1356
E. coli Metabolome Database: ECMDB20434
Frontier (Depleted): I-S150
mid: mol2, SDF, SMILES, flexibase
3.91,10.47,-121.14,1,6,-2, 396.382, 11

Similar to: 12504469, 13516393, 13516395, 13516397, 38220001, ... 9 in total.
12504473
 
#6

Isoprenoid synthase IS-EFI: GSPP
Frontier (Depleted): I-S100
Protein Databank: GST
mid: mol2, SDF, SMILES, flexibase
2.07,7,-120.45,1,6,-2, 328.263, 8

Similar to: 53683617, 12504472,
24954808
 
#7

Isoprenoid synthase IS-EFI: DMASPP
Frontier (Depleted): I-S051
31976962
 
#8

Isoprenoid synthase IS-EFI: DMASPP
Frontier (Depleted): I-S051
PubChem: 10881536, 448399
ref: mol2, SDF, SMILES, flexibase
0.22,4.74,-236.92,0,6,-3, 259.136, 5
mid: mol2, SDF, SMILES, flexibase
0.22,3.58,-117.8,1,6,-2, 260.144, 5

Similar to: 40953109,
12495048
 
#9

Isoprenoid synthase IS-EFI: GGPP
FineTech: FT-0626664
Sigma Aldrich (Building Blocks): G6025|SIGMA
Tetrahedron Building Blocks: TS83008
Toronto Research Chemicals: G367600...31 total


Similar to: 13507240, 16343230, 16343477, 24973143, 33999279, ... 11 in total.
12494630
 
#10

Haloacid dehalogenase HAD-EFI: 12494625
Isoprenoid synthase IS-EFI: FPP
American Custom Chemicals Corp.: NEW0069783
Indofine: 68-1520
Sigma Aldrich (Building Blocks): F6892|SIGMA...15 total


Similar to: 12495043, 13507240, 16343230, 16343477, 24973143, ... 11 in total.
60027290
 
#11

Isoprenoid synthase IS-EFI: GPP
American Custom Chemicals Corp.: PXT0000329
BOC Sciences BB: 116057-55-7
Element Store BB: b2star-763-10-0
FineTech: FT-0626677...38 total

12495077
 
#12

Isoprenoid synthase IS-EFI: IPP
BOC Sciences BB: 1186-30-7
Element Store BB: b2star-116057-53-5
Indofine: 68-1320
Sigma Aldrich (Building Blocks): I0503|SIGMA...29 total


Similar to: 8215654,
60027289
 
#13

Isoprenoid synthase IS-EFI: DMAPP
BOC Sciences BB: 147385-63-5
Cayman Chemical: 63180
Sigma Aldrich (Building Blocks): D4287|SIGMA
Alfa Chemistry (Depleted): ACM358725...28 total

12504469
 
#14

Isoprenoid synthase IS-EFI: FSPP
Biocyc via PubChem: CPD0-1356
ChemDB: 7975089
E. coli Metabolome Database: ECMDB20434
Frontier (Depleted): I-S150...9 total

ref: mol2, SDF, SMILES, flexibase
3.91,11.74,-243.81,0,6,-3, 395.374, 11
mid: mol2, SDF, SMILES, flexibase
3.91,10.46,-120.97,1,6,-2, 396.382, 11

Similar to: 13516393, 13516395, 13516397, 38220001, 53683614, ... 9 in total.
12504472
 
#15

Isoprenoid synthase IS-EFI: GSPP
ChemDB: 7975256
Frontier (Depleted): I-S100
PubChem: 10595988, 5288476, 23420292
ref: mol2, SDF, SMILES, flexibase
2.07,8.24,-242.87,0,6,-3, 327.255, 8
mid: mol2, SDF, SMILES, flexibase
2.07,7.08,-121.02,1,6,-2, 328.263, 8

Similar to: 12504473, 53683617,
34598051
 
#16

Isoprenoid synthase IS-EFI: ISPP
ChEMBL12: CHEMBL449238
ChEMBL19: CHEMBL449238
Frontier (Depleted): I-S050
Protein Databank: ISY...8 total

ref: mol2, SDF, SMILES, flexibase
0.01,4.72,-233.46,0,6,-3, 259.136, 6
mid: mol2, SDF, SMILES, flexibase
0.01,3.56,-115.08,1,6,-2, 260.144, 6
12495043
 
#17

Isoprenoid synthase IS-EFI: GGPP
FineTech: FT-0626664
Isoprenoids: GGPP004DAS
Sigma Aldrich (Building Blocks): G6025|SIGMA
Tetrahedron Building Blocks: TS83008...42 total

ref: mol2, SDF, SMILES, flexibase
5.22,13.2,-242.32,0,7,-3, 447.425, 14
mid: mol2, SDF, SMILES, flexibase
5.22,12.05,-122.23,1,7,-2, 448.433, 14

Similar to: 12495048, 13507240, 16343230, 16343477, 24973143, ... 18 in total.
12494625
 
#18

Haloacid dehalogenase HAD-EFI: 12494625
Isoprenoid synthase IS-EFI: FPP
American Custom Chemicals Corp.: NEW0069783
Indofine: 68-1520
Isoprenoids: FPP003DAS...60 total

ref: mol2, SDF, SMILES, flexibase
3.37,9.67,-242.08,0,7,-3, 379.306, 11
mid: mol2, SDF, SMILES, flexibase
3.37,8.53,-122.03,1,7,-2, 380.314, 11

Similar to: 12494630, 12495043, 12495048, 13507240, 16343230, ... 17 in total.
12495683
 
#19

Isoprenoid synthase IS-EFI: GPP
American Custom Chemicals Corp.: PXT0000329
BOC Sciences BB: 116057-55-7
Element Store BB: b2star-763-10-0
FineTech: FT-0626677...54 total

ref: mol2, SDF, SMILES, flexibase
1.53,6.17,-241.74,0,7,-3, 311.187, 8
mid: mol2, SDF, SMILES, flexibase
1.53,5.02,-121.89,1,7,-2, 312.195, 8

Similar to: 13507556, 34647008, 34661063, 38244652, 38544216, ... 6 in total.
8215654
 
#20

Isoprenoid synthase IS-EFI: IPP
BOC Sciences BB: 1186-30-7
Element Store BB: b2star-116057-53-5
Indofine: 68-1320
Isoprenoids: IPP001DAS...57 total

ref: mol2, SDF, SMILES, flexibase
-0.53,2.65,-236.75,0,7,-3, 243.068, 6
mid: mol2, SDF, SMILES, flexibase
-0.53,1.49,-118.99,1,7,-2, 244.076, 6

Similar to: 12495077,
12494876
 
#21

Isoprenoid synthase IS-EFI: DMAPP
BOC Sciences BB: 147385-63-5
Cayman Chemical: 63180
Isoprenoids: DMAPP001DAS
Sigma Aldrich (Building Blocks): D4287|SIGMA...46 total

ref: mol2, SDF, SMILES, flexibase
-0.32,2.67,-239.84,0,7,-3, 243.068, 5
mid: mol2, SDF, SMILES, flexibase
-0.32,1.51,-121.23,1,7,-2, 244.076, 5

Similar to: 34391785, 8215740,

Old detail retrieval took 0 seconds.

start 0 size 100

select distinct(s.sub_id),s.smiles from substance s, catalog_item ci, catalog c where s.sub_id = ci.sub_id_fk and ci.cat_id_fk = c.cat_id and c.free=1 and ( c.cat_id = 489 ) limit 0,100

Smiles were