UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Hi High (pH 8-9.5) -0.04 4.06 -54.8 1 4 -1 69 137.118 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PK3CA-2-E PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.28 Binding ≤ 10μM
PK3CB-2-E PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.22 Binding ≤ 10μM
PK3CD-2-E PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 90 0.31 Binding ≤ 10μM
PK3CG-2-E PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 10000 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 400 0.28 Binding ≤ 1μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 90 0.31 Binding ≤ 1μM
PK3CA_HUMAN P42336 PI3-kinase P110-alpha Subunit, Human 400 0.28 Binding ≤ 10μM
PK3CB_HUMAN P42338 PI3-kinase P110-beta Subunit, Human 10000 0.22 Binding ≤ 10μM
PK3CD_HUMAN O00329 PI3-kinase P110-delta Subunit, Human 90 0.31 Binding ≤ 10μM
PK3CG_HUMAN P48736 PI3-kinase P110-gamma Subunit, Human 10000 0.22 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 5.67 -58.98 0 8 -1 105 453.475 6
Ref Reference (pH 7) 4.94 6.79 -50.07 1 8 -1 105 453.475 7
Mid Mid (pH 6-8) 4.94 7.33 -15.42 2 8 0 102 454.483 7

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HS90B-2-E Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic Eukaryotes 1560 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HS90B_HUMAN P08238 Heat Shock Protein HSP 90-beta, Human 1560 0.35 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.11 9.15 -6.77 2 5 0 77 344.205 3
Ref Reference (pH 7) 5.11 7.77 -6.42 2 5 0 77 344.205 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.98 8.65 -3.67 0 0 0 0 356.883 3

Analogs

39863778
39863778
33793474
33793474
33907946
33907946

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.94 6.45 -17.31 2 7 0 111 375.793 3
Hi High (pH 8-9.5) 5.40 5.72 -89.4 0 7 -2 117 373.777 3
Hi High (pH 8-9.5) 5.40 6.28 -88.37 0 7 -2 117 373.777 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104305-1-O Tumour Suppressor P53/oncoprotein Mdm2 (cluster #1 Of 1), Other Other 1230 0.27 Binding ≤ 10μM
Z104305-1-O Tumour Suppressor P53/oncoprotein Mdm2 (cluster #1 Of 1), Other Other 3880 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104305 Z104305 Tumour Suppressor P53/oncoprotein Mdm2 1230 0.27 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.27 14.37 -13.95 0 5 0 52 536.227 2
Lo Low (pH 4.5-6) 6.27 14.89 -12.25 1 5 0 54 537.235 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.95 1.8 -50.85 3 5 -1 80 166.189 0
Hi High (pH 8-9.5) -1.12 2.33 -39.26 3 5 -1 81 166.189 0
Hi High (pH 8-9.5) -1.12 2.34 -38.24 3 5 -1 81 166.189 0

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 9.26 -50.16 3 7 1 80 383.501 4
Hi High (pH 8-9.5) 1.41 5.94 -12.37 1 7 0 75 382.493 3
Hi High (pH 8-9.5) 2.19 7.97 -10.28 2 7 0 75 382.493 4

Analogs

3650249
3650249
8552145
8552145

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.22 -7.48 -11.99 4 5 0 98 150.13 4
Ref Reference (pH 7) -2.22 -7.36 -11.73 4 5 0 98 150.13 4
Ref Reference (pH 7) -2.22 -5.76 -11.37 4 5 0 98 150.13 4

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.23 17.08 -50.99 2 8 1 80 559.119 6
Hi High (pH 8-9.5) 6.23 14.72 -13.89 1 8 0 79 558.111 6
Mid Mid (pH 6-8) 6.23 17.84 -127.12 3 8 2 82 560.127 6

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.56 -2.91 -56.93 4 4 0 80 130.147 1
Hi High (pH 8-9.5) -1.56 -2.19 -41.97 3 4 -1 78 129.139 1
Mid Mid (pH 6-8) -1.56 -1.77 -56.67 4 4 0 83 130.147 1

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FGFR1-1-E Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 69 0.25 Binding ≤ 10μM
FGFR2-1-E Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 37 0.26 Binding ≤ 10μM
FGFR3-1-E Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 108 0.24 Binding ≤ 10μM
FGFR4-1-E Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 610 0.22 Binding ≤ 10μM
FLT3-1-E Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.27 Binding ≤ 10μM
LCK-3-E Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic Eukaryotes 16 0.27 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 195 0.23 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 59 0.25 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 65 0.25 Binding ≤ 10μM
SRC-1-E Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic Eukaryotes 156 0.24 Binding ≤ 10μM
VGFR1-1-E Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 34 0.26 Binding ≤ 10μM
VGFR2-1-E Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.29 Binding ≤ 10μM
VGFR3-1-E Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.29 Binding ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 9 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 38 0.26 Binding ≤ 1μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 37 0.26 Binding ≤ 1μM
FGFR3_HUMAN P22607 Fibroblast Growth Factor Receptor 3, Human 108 0.24 Binding ≤ 1μM
FGFR4_HUMAN P22455 Fibroblast Growth Factor Receptor 4, Human 610 0.22 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 18 0.27 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 65 0.25 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 16 0.27 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 195 0.23 Binding ≤ 1μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 26 0.27 Binding ≤ 1μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 156 0.24 Binding ≤ 1μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 104 0.24 Binding ≤ 1μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 21 0.27 Binding ≤ 1μM
VGFR2_MOUSE P35918 Vascular Endothelial Growth Factor Receptor 2, Mouse 13 0.28 Binding ≤ 1μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 13 0.28 Binding ≤ 1μM
FGFR1_HUMAN P11362 Fibroblast Growth Factor Receptor 1, Human 38 0.26 Binding ≤ 10μM
FGFR2_HUMAN P21802 Fibroblast Growth Factor Receptor 2, Human 37 0.26 Binding ≤ 10μM
FGFR3_HUMAN P22607 Fibroblast Growth Factor Receptor 3, Human 108 0.24 Binding ≤ 10μM
FGFR4_HUMAN P22455 Fibroblast Growth Factor Receptor 4, Human 610 0.22 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 18 0.27 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 65 0.25 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 16 0.27 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 195 0.23 Binding ≤ 10μM
FLT3_HUMAN P36888 Tyrosine-protein Kinase Receptor FLT3, Human 26 0.27 Binding ≤ 10μM
SRC_HUMAN P12931 Tyrosine-protein Kinase SRC, Human 156 0.24 Binding ≤ 10μM
VGFR1_HUMAN P17948 Vascular Endothelial Growth Factor Receptor 1, Human 104 0.24 Binding ≤ 10μM
VGFR2_HUMAN P35968 Vascular Endothelial Growth Factor Receptor 2, Human 21 0.27 Binding ≤ 10μM
VGFR2_MOUSE P35918 Vascular Endothelial Growth Factor Receptor 2, Mouse 13 0.28 Binding ≤ 10μM
VGFR3_HUMAN P35916 Vascular Endothelial Growth Factor Receptor 3, Human 13 0.28 Binding ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 10 0.28 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.16 11.6 -47.6 3 9 1 99 540.644 8
Ref Reference (pH 7) 4.16 11.94 -48.76 3 9 1 99 540.644 8
Ref Reference (pH 7) 4.62 8.82 -50.42 3 9 1 99 540.644 8

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AKT2-2-E Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.45 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1000 0.31 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 2.2 0.45 Binding ≤ 1μM
AKT2_HUMAN P31751 Serine/threonine-protein Kinase AKT2, Human 2.2 0.45 Binding ≤ 10μM
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 1000 0.31 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 6.63 -56.58 5 7 1 102 385.879 4
Hi High (pH 8-9.5) 1.83 6.36 -11.34 4 7 0 100 384.871 4

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.34 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP2C9_HUMAN P11712 Cytochrome P450 2C9, Human 100 0.43 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.22 7.28 -44.08 1 4 -1 73 309.341 4
Mid Mid (pH 6-8) 3.22 6.68 -18.6 2 4 0 71 310.349 4
Mid Mid (pH 6-8) 3.22 6.07 -17.85 2 4 0 71 310.349 4

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDR-1-E Vitamin D Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
VDR-1-E Vitamin D Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.42 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 8 0.38 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 50 0.34 Functional ≤ 10μM
Z80156-5-O HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other Other 3 0.40 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 52 0.34 Functional ≤ 10μM
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 6 0.38 Functional ≤ 10μM
Z80437-1-O RWLeu4 (cluster #1 Of 1), Other Other 6 0.38 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 10 0.37 Functional ≤ 10μM
Z80566-2-O U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other Other 17 0.36 Functional ≤ 10μM
Z81117-2-O Keratinocytes (Keratinocytes) (cluster #2 Of 2), Other Other 27 0.35 Functional ≤ 10μM
Z81298-1-O PE Cell Line (cluster #1 Of 1), Other Other 100 0.33 Functional ≤ 10μM
Z81338-2-O T-cells (cluster #2 Of 3), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDR_BOVIN Q28037 Vitamin D Receptor, Bovin 0.1 0.47 Binding ≤ 1μM
VDR_RAT P13053 Vitamin D Receptor, Rat 0.1 0.47 Binding ≤ 1μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.1 0.47 Binding ≤ 1μM
VDR_CHICK O42392 Vitamin D Receptor, Chick 0.1 0.47 Binding ≤ 1μM
VDR_BOVIN Q28037 Vitamin D Receptor, Bovin 0.1 0.47 Binding ≤ 10μM
VDR_RAT P13053 Vitamin D Receptor, Rat 0.1 0.47 Binding ≤ 10μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.1 0.47 Binding ≤ 10μM
VDR_CHICK O42392 Vitamin D Receptor, Chick 0.1 0.47 Binding ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2 0.41 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 50 0.34 Functional ≤ 10μM
Z81117 Z81117 Keratinocytes (Keratinocytes) 27.3 0.35 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 52 0.34 Functional ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 0.1 0.47 Functional ≤ 10μM
Z81298 Z81298 PE Cell Line 100 0.33 Functional ≤ 10μM
Z80437 Z80437 RWLeu4 6 0.38 Functional ≤ 10μM
Z81338 Z81338 T-cells 0.1 0.47 Functional ≤ 10μM
Z80566 Z80566 U-937 (Histiocytic Lymphoma Cells) 17 0.36 Functional ≤ 10μM
VDR_HUMAN P11473 Vitamin D Receptor, Human 0.5 0.43 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.56 6.98 -5.55 3 3 0 61 416.646 6

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

8618002
8618002
26522802
26522802

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.51 10.74 -3.74 2 2 0 40 412.658 5

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

33954689
33954689
34633903
34633903
44201275
44201275

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 4.84 -44.06 2 4 0 70 138.126 2
Mid Mid (pH 6-8) -0.04 2.94 -47.2 1 4 -1 69 137.118 2

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GUAD-1-E Guanine Deaminase (cluster #1 Of 1), Eukaryotic Eukaryotes 4340 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GUAD_HUMAN Q9Y2T3 Guanine Deaminase, Human 4340 0.63 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.99 -5.59 -30.42 3 7 -1 117 167.104 0
Lo Low (pH 4.5-6) -1.44 -3.48 -11.55 4 7 0 114 168.112 0

Analogs

33979243
33979243
33979244
33979244
33979245
33979245
33979246
33979246
8215882
8215882

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

5298929
5298929

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAH-1-B Histone Deacetylase-like Amidohydrolase (cluster #1 Of 2), Bacterial Bacteria 700 0.39 Binding ≤ 10μM
B1WBY8-1-E Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDA10-3-E Histone Deacetylase 10 (cluster #3 Of 3), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDAC2-2-E Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic Eukaryotes 7600 0.33 Binding ≤ 10μM
HDAC3-2-E Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDAC4-3-E Histone Deacetylase 4 (cluster #3 Of 3), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDAC5-3-E Histone Deacetylase 5 (cluster #3 Of 3), Eukaryotic Eukaryotes 38 0.47 Binding ≤ 10μM
HDAC6-2-E Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic Eukaryotes 81 0.45 Binding ≤ 10μM
HDAC7-3-E Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
HDAC8-2-E Histone Deacetylase 8 (cluster #2 Of 4), Eukaryotic Eukaryotes 960 0.38 Binding ≤ 10μM
HDAC9-3-E Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic Eukaryotes 800 0.39 Binding ≤ 10μM
NCOR2-2-E Nuclear Receptor Corepressor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 9 0.51 Binding ≤ 10μM
Q5RJZ2-1-E Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic Eukaryotes 26 0.48 Binding ≤ 10μM
Q94F81-1-E Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.52 Binding ≤ 10μM
Q99P97-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 8600 0.32 Binding ≤ 10μM
Q9XYC7-1-E Histone Deacetylase (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
Q9ZTP8-1-E Histone Deacetylase HD1B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SF3B3-1-E Splicing Factor 3B Subunit 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 611 0.40 Binding ≤ 10μM
TF-1-E Coagulation Factor III (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
HDA10-1-E Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDA11-1-E Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC1-1-E Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.38 Functional ≤ 10μM
HDAC2-1-E Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC3-1-E Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC4-1-E Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.34 Functional ≤ 10μM
HDAC5-1-E Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC6-1-E Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC7-1-E Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC8-1-E Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
HDAC9-1-E Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.45 Functional ≤ 10μM
Z103359-1-O NCI-H661 (cluster #1 Of 1), Other Other 100 0.45 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10 0.51 Functional ≤ 10μM
Z80123-1-O DO4 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.45 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 60 0.46 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 20 0.49 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 100 0.45 Functional ≤ 10μM
Z80277-1-O MM96L (Melanoma Cells) (cluster #1 Of 1), Other Other 30 0.48 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 20 0.49 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 280 0.42 Functional ≤ 10μM
Z80513-1-O SQ20B (cluster #1 Of 1), Other Other 200 0.43 Functional ≤ 10μM
Z80525-1-O SW48 (cluster #1 Of 2), Other Other 5000 0.34 Functional ≤ 10μM
Z80532-3-O T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other Other 4000 0.34 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 80 0.45 Functional ≤ 10μM
Z80725-1-O C180-13S (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 60 0.46 Functional ≤ 10μM
Z80857-2-O Friend Leukemia Cell Line (cluster #2 Of 2), Other Other 40 0.47 Functional ≤ 10μM
Z80877-2-O NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other Other 100 0.45 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 900 0.38 Functional ≤ 10μM
Z80957-1-O HMEC (Microvascular Endothelial Cells) (cluster #1 Of 2), Other Other 1600 0.37 Functional ≤ 10μM
Z81070-1-O JAM Cell Line (cluster #1 Of 1), Other Other 80 0.45 Functional ≤ 10μM
Z81199-1-O NCI-H446 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 80 0.45 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 90 0.45 Functional ≤ 10μM
Z80332-1-O NFF (Fibroblast Cells) (cluster #1 Of 1), Other Other 200 0.43 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TF_HUMAN P13726 Coagulation Factor III, Human 20 0.49 Binding ≤ 1μM
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 0.6 0.59 Binding ≤ 1μM
HDAC1_MOUSE O09106 Histone Deacetylase 1, Mouse 1.44 0.56 Binding ≤ 1μM
HDAC1_RAT Q4QQW4 Histone Deacetylase 1, Rat 12 0.50 Binding ≤ 1μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.15 0.63 Binding ≤ 1μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 12 0.50 Binding ≤ 1μM
HDA11_MOUSE Q91WA3 Histone Deacetylase 11, Mouse 1.44 0.56 Binding ≤ 1μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 12 0.50 Binding ≤ 1μM
HDAC2_MOUSE P70288 Histone Deacetylase 2, Mouse 1.44 0.56 Binding ≤ 1μM
B1WBY8_RAT B1WBY8 Histone Deacetylase 2, Rat 12 0.50 Binding ≤ 1μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.4 0.60 Binding ≤ 1μM
HDAC3_MOUSE O88895 Histone Deacetylase 3, Mouse 1.44 0.56 Binding ≤ 1μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 0.26 0.61 Binding ≤ 1μM
HDAC3_RAT Q6P6W3 Histone Deacetylase 3, Rat 12 0.50 Binding ≤ 1μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.8 0.58 Binding ≤ 1μM
HDAC4_RAT Q99P99 Histone Deacetylase 4, Rat 12 0.50 Binding ≤ 1μM
HDAC5_MOUSE Q9Z2V6 Histone Deacetylase 5, Mouse 1.44 0.56 Binding ≤ 1μM
Q5RJZ2_RAT Q5RJZ2 Histone Deacetylase 5, Rat 12 0.50 Binding ≤ 1μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.8 0.58 Binding ≤ 1μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.13 0.63 Binding ≤ 1μM
Q99P97_RAT Q99P97 Histone Deacetylase 6, Rat 12 0.50 Binding ≤ 1μM
HDAC6_MOUSE Q9Z2V5 Histone Deacetylase 6, Mouse 1.44 0.56 Binding ≤ 1μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 0.8 0.58 Binding ≤ 1μM
HDAC7_MOUSE Q8C2B3 Histone Deacetylase 7, Mouse 1.44 0.56 Binding ≤ 1μM
HDAC7_RAT Q99P96 Histone Deacetylase 7, Rat 12 0.50 Binding ≤ 1μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 0.4 0.60 Binding ≤ 1μM
HDAC8_MOUSE Q8VH37 Histone Deacetylase 8, Mouse 1.44 0.56 Binding ≤ 1μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 0.8 0.58 Binding ≤ 1μM
HDAC9_MOUSE Q99N13 Histone Deacetylase 9, Mouse 1.44 0.56 Binding ≤ 1μM
Q9ZTP8_MAIZE Q9ZTP8 Histone Deacetylase HD1B, Maize 0.4 0.60 Binding ≤ 1μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 3 0.54 Binding ≤ 1μM
HDAH_ALCSD Q70I53 Histone Deacetylase-like Amidohydrolase, Alcsd 700 0.39 Binding ≤ 1μM
NCOR2_HUMAN Q9Y618 Nuclear Receptor Corepressor 2, Human 0.26 0.61 Binding ≤ 1μM
SF3B3_HUMAN Q15393 Splicing Factor 3B Subunit 3, Human 577.6 0.40 Binding ≤ 1μM
TF_HUMAN P13726 Coagulation Factor III, Human 20 0.49 Binding ≤ 10μM
Q9XYC7_PLAFA Q9XYC7 Histone Deacetylase, Plafa 0.6 0.59 Binding ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 0.15 0.63 Binding ≤ 10μM
HDAC1_MOUSE O09106 Histone Deacetylase 1, Mouse 1.44 0.56 Binding ≤ 10μM
HDAC1_RAT Q4QQW4 Histone Deacetylase 1, Rat 12 0.50 Binding ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 12 0.50 Binding ≤ 10μM
HDA11_MOUSE Q91WA3 Histone Deacetylase 11, Mouse 1.44 0.56 Binding ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 12 0.50 Binding ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 0.4 0.60 Binding ≤ 10μM
HDAC2_MOUSE P70288 Histone Deacetylase 2, Mouse 1.44 0.56 Binding ≤ 10μM
B1WBY8_RAT B1WBY8 Histone Deacetylase 2, Rat 12 0.50 Binding ≤ 10μM
HDAC3_MOUSE O88895 Histone Deacetylase 3, Mouse 1.44 0.56 Binding ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 0.26 0.61 Binding ≤ 10μM
HDAC3_RAT Q6P6W3 Histone Deacetylase 3, Rat 12 0.50 Binding ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 0.8 0.58 Binding ≤ 10μM
HDAC4_RAT Q99P99 Histone Deacetylase 4, Rat 12 0.50 Binding ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 0.8 0.58 Binding ≤ 10μM
HDAC5_MOUSE Q9Z2V6 Histone Deacetylase 5, Mouse 1.44 0.56 Binding ≤ 10μM
Q5RJZ2_RAT Q5RJZ2 Histone Deacetylase 5, Rat 12 0.50 Binding ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 0.13 0.63 Binding ≤ 10μM
Q99P97_RAT Q99P97 Histone Deacetylase 6, Rat 12 0.50 Binding ≤ 10μM
HDAC6_MOUSE Q9Z2V5 Histone Deacetylase 6, Mouse 1.44 0.56 Binding ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 0.8 0.58 Binding ≤ 10μM
HDAC7_MOUSE Q8C2B3 Histone Deacetylase 7, Mouse 1.44 0.56 Binding ≤ 10μM
HDAC7_RAT Q99P96 Histone Deacetylase 7, Rat 12 0.50 Binding ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 0.4 0.60 Binding ≤ 10μM
HDAC8_MOUSE Q8VH37 Histone Deacetylase 8, Mouse 1.44 0.56 Binding ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 0.8 0.58 Binding ≤ 10μM
HDAC9_MOUSE Q99N13 Histone Deacetylase 9, Mouse 1.44 0.56 Binding ≤ 10μM
Q9ZTP8_MAIZE Q9ZTP8 Histone Deacetylase HD1B, Maize 0.4 0.60 Binding ≤ 10μM
Q94F81_MAIZE Q94F81 Histone Deacetylase HD2, Maize 3 0.54 Binding ≤ 10μM
HDAH_ALCSD Q70I53 Histone Deacetylase-like Amidohydrolase, Alcsd 1200 0.38 Binding ≤ 10μM
NCOR2_HUMAN Q9Y618 Nuclear Receptor Corepressor 2, Human 0.26 0.61 Binding ≤ 10μM
SF3B3_HUMAN Q15393 Splicing Factor 3B Subunit 3, Human 577.6 0.40 Binding ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 160 0.43 Functional ≤ 10μM
Z80725 Z80725 C180-13S (Ovarian Carcinoma Cells) 60 0.46 Functional ≤ 10μM
Z80123 Z80123 DO4 (Melanoma Cells) 90 0.45 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 200 0.43 Functional ≤ 10μM
Z80857 Z80857 Friend Leukemia Cell Line 40 0.47 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 1.3 0.57 Functional ≤ 10μM
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 100 0.45 Functional ≤ 10μM
HDA10_HUMAN Q969S8 Histone Deacetylase 10, Human 100 0.45 Functional ≤ 10μM
HDA11_HUMAN Q96DB2 Histone Deacetylase 11, Human 100 0.45 Functional ≤ 10μM
HDAC2_HUMAN Q92769 Histone Deacetylase 2, Human 100 0.45 Functional ≤ 10μM
HDAC3_HUMAN O15379 Histone Deacetylase 3, Human 100 0.45 Functional ≤ 10μM
HDAC4_HUMAN P56524 Histone Deacetylase 4, Human 100 0.45 Functional ≤ 10μM
HDAC5_HUMAN Q9UQL6 Histone Deacetylase 5, Human 100 0.45 Functional ≤ 10μM
HDAC6_HUMAN Q9UBN7 Histone Deacetylase 6, Human 100 0.45 Functional ≤ 10μM
HDAC7_HUMAN Q8WUI4 Histone Deacetylase 7, Human 100 0.45 Functional ≤ 10μM
HDAC8_HUMAN Q9BY41 Histone Deacetylase 8, Human 100 0.45 Functional ≤ 10μM
HDAC9_HUMAN Q9UKV0 Histone Deacetylase 9, Human 100 0.45 Functional ≤ 10μM
Z80957 Z80957 HMEC (Microvascular Endothelial Cells) 1600 0.37 Functional ≤ 10μM
Z81070 Z81070 JAM Cell Line 80 0.45 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 100 0.45 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 3500 0.35 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 100 0.45 Functional ≤ 10μM
Z80277 Z80277 MM96L (Melanoma Cells) 30 0.48 Functional ≤ 10μM
Z80877 Z80877 NCI-H1299 (Non-small Cell Lung Carcinoma) 100 0.45 Functional ≤ 10μM
Z81199 Z81199 NCI-H446 (Small Cell Lung Carcinoma Cells) 1500 0.37 Functional ≤ 10μM
Z103359 Z103359 NCI-H661 100 0.45 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10 0.51 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 20 0.49 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 280 0.42 Functional ≤ 10μM
Z80513 Z80513 SQ20B 200 0.43 Functional ≤ 10μM
Z80525 Z80525 SW48 100 0.45 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 150 0.43 Functional ≤ 10μM
Z80332 Z80332 NFF (Fibroblast Cells) 200 0.43 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 6.23 -20.9 2 5 0 70 302.374 6
Ref Reference (pH 7) 2.68 6.23 -20.14 2 5 0 70 302.374 6
Hi High (pH 8-9.5) 2.68 7.44 -64.15 1 5 -1 72 301.366 6

Analogs

22172658
22172658
1590598
1590598

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.18 2.18 -38.96 4 5 0 97 220.228 3
Ref Reference (pH 7) -1.18 0.4 -35.02 5 5 0 104 220.228 3
Hi High (pH 8-9.5) -1.18 0.08 -49 4 5 -1 102 219.22 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

8215517
8215517

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

33816099
33816099
33816100
33816100
22066684
22066684

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Mid Mid (pH 6-8) -1.63 1.47 -128.84 3 12 -2 189 365.179 7

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.19 0.47 -43.06 1 4 -1 64 152.11 3
Hi High (pH 8-9.5) -0.19 1.59 -133.32 0 4 -2 66 151.102 3
Mid Mid (pH 6-8) -0.19 1.9 -67.53 1 4 -1 68 152.11 3

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.09 11.28 -11.67 0 6 0 71 380.481 14

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.50 Binding ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 2100 0.50 Binding ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 6500 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 2200 0.50 Binding ≤ 10μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 2100 0.50 Binding ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 6500 0.45 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.38 -1.18 -18.01 4 5 0 98 220.18 0
Ref Reference (pH 7) 0.69 -1.6 -19.3 4 5 0 98 220.18 0
Mid Mid (pH 6-8) 0.69 -0.74 -54.35 3 5 -1 101 219.172 0

Analogs

11592545
11592545
11592546
11592546
103270
103270
490793
490793

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 1200 0.39 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 7760 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_RAT P15207 Androgen Receptor, Rat 1.4 0.59 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.7 0.57 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.41 Binding ≤ 1μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 14 0.52 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 1.4 0.59 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.7 0.57 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 7760 0.34 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.41 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1200 0.39 Binding ≤ 10μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 1900 0.38 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 1900 0.38 Binding ≤ 10μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 14 0.52 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 3.2 0.57 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 10000 0.33 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 7.07 -7.05 1 2 0 37 288.431 0
Ref Reference (pH 7) 3.99 5.16 -4.08 2 2 0 40 288.431 0

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Mid Mid (pH 6-8) -0.69 -0.82 -56.84 7 10 0 186 444.44 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-2-E Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic Eukaryotes 60 0.78 Binding ≤ 10μM
NOS2-7-E Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic Eukaryotes 300 0.70 Binding ≤ 10μM
NOS3-1-E Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 300 0.70 Binding ≤ 1μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 60 0.78 Binding ≤ 1μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 60 0.78 Binding ≤ 1μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 400 0.69 Binding ≤ 1μM
NOS2_HUMAN P35228 Nitric Oxide Synthase, Inducible, Human 300 0.70 Binding ≤ 10μM
NOS1_RAT P29476 Nitric-oxide Synthase, Brain, Rat 60 0.78 Binding ≤ 10μM
NOS1_HUMAN P29475 Nitric-oxide Synthase, Brain, Human 60 0.78 Binding ≤ 10μM
NOS3_HUMAN P29474 Nitric-oxide Synthase, Endothelial, Human 400 0.69 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -2.52 1.26 -72.12 6 5 1 105 206.291 7
Hi High (pH 8-9.5) -2.65 0.87 -52.03 5 5 0 106 205.283 6
Hi High (pH 8-9.5) -2.52 0.93 -52.68 5 5 0 104 205.283 7

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DCAM-1-E S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3800 0.28 Binding ≤ 10μM
PNMT-1-E Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic Eukaryotes 4800 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PNMT_HUMAN P11086 Phenylethanolamine N-methyltransferase, Human 4800 0.28 Binding ≤ 10μM
DCAM_HUMAN P17707 S-adenosylmethionine Decarboxylase 1, Human 3800 0.28 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

12402861
12402861

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.71 12 -18.58 0 3 1 19 343.45 2

Analogs

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.78 5.79 -15.08 1 6 0 93 362.432 3
Ref Reference (pH 7) 3.78 5.7 -14.92 1 6 0 93 362.432 3
Hi High (pH 8-9.5) 4.24 3.79 -60.86 0 6 -1 96 361.424 3

Analogs

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.35 Functional ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 9 0.35 Functional ≤ 10μM
Z50677-1-O Human Immunodeficiency Virus (cluster #1 Of 3), Other Other 2 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50677 Z50677 Human Immunodeficiency Virus 16 0.34 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1.4 0.39 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.81 0.67 -15.35 3 11 0 152 444.423 6
Hi High (pH 8-9.5) -0.81 1.61 -55.71 2 11 -1 155 443.415 6
Hi High (pH 8-9.5) -0.74 -3.29 -50.91 2 11 -1 159 443.415 6

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = pdb
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'pdb' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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