UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3831613
3831613
3831612
3831612

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Popular Name: Zanamivir Zanamivir

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NRAM-1-V Neuraminidase (cluster #1 Of 2), Viral Viruses 3 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NRAM_I34A1 P03468 Neuraminidase, I34a1 0.77 0.55 Binding ≤ 1μM
NRAM_I34A1 P03468 Neuraminidase, I34a1 0.77 0.55 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) -3.51 -12.29 -65.75 9 11 0 202 332.313 7 ↓

Analogs

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Popular Name: N,O-dimethylserotonin N,O-dimethylserotonin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-2-E Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 450 0.59 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 840 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.1 0.78 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 840 0.57 Binding ≤ 1μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 4.1 0.78 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 840 0.57 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 -0.99 -41.7 3 3 1 41 205.281 4 ↓

Analogs

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Popular Name: DNC014572 DNC014572

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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) 1.89 3.13 -9.55 3 5 0 78 217.228 2 ↓

Analogs

44512272
44512272
44512280
44512280

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Popular Name: DNC004168 DNC004168

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 6700 0.43 Binding ≤ 10μM
DRD4-2-E Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 570 0.51 Binding ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 5500 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 570 0.51 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 5500 0.43 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 6700 0.43 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 570 0.51 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) 3.04 0.66 -35.2 2 2 1 20 229.347 2 ↓

Analogs

4090202
4090202

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Popular Name: (1-AMinoethyl)phosphonic Acid (1-AMinoethyl)phosphonic Acid

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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) -1.18 -3.38 -75.24 3 4 -1 90 124.056 1 ↓

Analogs

5157947
5157947

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Popular Name: 4-Nitroanisole 4-Nitroanisole

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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) 1.95 4.46 -6.55 0 4 0 55 153.137 2 ↓

Analogs

44512272
44512272
44512280
44512280

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Popular Name: "3-((Piperidin-1-yl)methyl)-1H-indole, 98%" "3-((Piperidin-1-yl)methyl)-1H-i…

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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) 2.80 8.34 -34.55 2 2 1 20 215.32 2 ↓
Hi High (pH 8-9.5) 2.80 6.12 -4.64 1 2 0 19 214.312 2 ↓

Analogs

38522503
38522503

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Popular Name: 3-Amino-1-propene 3-Amino-1-propene

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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) -0.24 0.08 -38.6 3 1 1 28 58.104 1 ↓

Analogs

5344554
5344554

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Popular Name: 3-Indoleglyoxylic acid 3-Indoleglyoxylic acid

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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) 0.86 4.57 -52.71 1 4 -1 73 188.162 2 ↓

Analogs

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Popular Name: 4-[(phenylsulfonyl)amino]butanoic acid 4-[(phenylsulfonyl)amino]butanoi…

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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) 0.79 2.97 -48.95 1 5 -1 86 242.276 6 ↓

Analogs

4096223
4096223
4513857
4513857
4513860
4513860
4513863
4513863
4513866
4513866

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Popular Name: Adenosine 2'-phosphate Adenosine 2'-phosphate

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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) -1.52 -10.12 -149.79 4 12 -2 191 345.208 4 ↓
Lo Low (pH 4.5-6) -4.62 -9.97 -98.22 5 12 -1 193 346.216 4 ↓

Analogs

34007650
34007650

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Popular Name: Nimesulide Nimesulide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 3760 0.36 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 400 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 400 0.43 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 15 0.52 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 3760 0.36 Binding ≤ 10μM
PGH1_SHEEP P05979 Cyclooxygenase-1, Sheep 6200 0.35 Binding ≤ 10μM
PGH2_SHEEP P79208 Cyclooxygenase-2, Sheep 400 0.43 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 1300 0.39 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) 2.81 4.93 -37.19 0 7 -1 103 307.307 5 ↓
Mid Mid (pH 6-8) 2.81 4.82 -11.73 1 7 0 101 308.315 5 ↓

Analogs

2164045
2164045
44624646
44624646
44624693
44624693

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Popular Name: DL-Leucylglycine DL-Leucylglycine

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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) -1.73 -3.75 -62.21 4 5 0 96 188.227 5 ↓

Analogs

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Popular Name: 1-(3-thienylmethyl)imidazole-2-thiol 1-(3-thienylmethyl)imidazole-2-t…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.62 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 5300 0.62 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) 1.16 6.63 -16.82 1 2 0 21 196.3 2 ↓
Mid Mid (pH 6-8) -1.85 0.05 -30.09 1 2 1 19 197.308 2 ↓

Analogs

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Popular Name: 1-[(5-methyl-2-thienyl)methyl]imidazole-2-thiol 1-[(5-methyl-2-thienyl)methyl]im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 6000 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 6000 0.56 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) 1.70 7.81 -20.08 1 2 0 21 210.327 2 ↓

Analogs

12503190
12503190
29319828
29319828

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Popular Name: Eprosartan mesylate Eprosartan mesylate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR2-1-E Angiotensin II Type 2 (AT-2) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
AGTRA-1-E Angiotensin II Type 1a (AT-1a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
AGTRB-1-E Angiotensin II Type 1b (AT-1b) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 5 0.40 Binding ≤ 1μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 5 0.40 Binding ≤ 1μM
AGTR2_RAT P35351 Angiotensin II Type 2 (AT-2) Receptor, Rat 5 0.40 Binding ≤ 1μM
AGTRA_RAT P25095 Angiotensin II Type 1a (AT-1a) Receptor, Rat 5 0.40 Binding ≤ 10μM
AGTRB_RAT P29089 Angiotensin II Type 1b (AT-1b) Receptor, Rat 5 0.40 Binding ≤ 10μM
AGTR2_RAT P35351 Angiotensin II Type 2 (AT-2) Receptor, Rat 5 0.40 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) 4.34 12.07 -108.21 1 6 -1 99 409.487 9 ↓
Mid Mid (pH 6-8) 4.33 0.54 -105.97 1 6 -1 95 409.487 9 ↓

Analogs

25492647
25492647

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Popular Name: 2-amino-6-(methylamino)pyrimidin-4-ol 2-amino-6-(methylamino)pyrimidin…

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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) -0.54 0.58 -12.64 4 5 0 84 140.146 1 ↓

Analogs

4556760
4556760
4556761
4556761
4556762
4556762
34484779
34484779
41673080
41673080

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Popular Name: H-gly-leu-ome hcl H-gly-leu-ome hcl

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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) 0.23 -2.22 -46 4 5 1 83 203.262 6 ↓

Analogs

607754
607754
5849645
5849645
16968605
16968605

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Popular Name: LS-114416 LS-114416

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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) 4.17 9.79 -38.31 3 3 1 48 351.514 6 ↓

Analogs

38413756
38413756

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Popular Name: Imatinib Imatinib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.23 Binding ≤ 10μM
ABCG2-2-E ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4898 0.20 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.30 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.31 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 473 0.24 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.24 Binding ≤ 10μM
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.21 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 980 0.23 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 7450 0.19 Binding ≤ 10μM
CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 468 0.24 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 78 0.27 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 30 0.28 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 528 0.24 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 4553 0.20 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 392 0.24 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 109 0.26 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 76 0.27 Binding ≤ 10μM
CDK19-1-E Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.20 Binding ≤ 10μM
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.20 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.20 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 960 0.23 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.28 Binding ≤ 10μM
DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7600 0.19 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.21 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.21 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.21 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 5500 0.20 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 97 0.27 Binding ≤ 10μM
KSYK-1-E Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.20 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 62 0.27 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.25 Binding ≤ 10μM
MELK-1-E Maternal Embryonic Leucine Zipper Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.22 Binding ≤ 10μM
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.20 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.20 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.21 Binding ≤ 10μM
MLTK-1-E Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.21 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.27 Binding ≤ 10μM
PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.19 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.22 Binding ≤ 10μM
ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.20 Binding ≤ 10μM
TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.20 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Functional ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Functional ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.20 Functional ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.27 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.19 Functional ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 9100 0.19 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 60 0.27 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 6 0.31 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 10000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 204 0.25 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 1.1 0.34 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.27 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 31.9 0.28 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 30.2 0.28 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 528 0.24 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 75.7 0.27 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 392 0.24 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 109 0.26 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 980 0.23 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 468 0.24 Binding ≤ 1μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 141 0.26 Binding ≤ 1μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 0.7 0.35 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 19 0.29 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 160 0.26 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 14 0.30 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 1000 0.23 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 100 0.26 Binding ≤ 1μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 10.8 0.30 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 430 0.24 Binding ≤ 1μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 10 0.30 Binding ≤ 1μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 520 0.24 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 160 0.26 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 220 0.25 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 3380 0.21 Binding ≤ 10μM
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 204 0.25 Binding ≤ 10μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 1.1 0.34 Binding ≤ 10μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 3200 0.21 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 5200 0.20 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 3100 0.21 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.27 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 31.9 0.28 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 30.2 0.28 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 528 0.24 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4553 0.20 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 75.7 0.27 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 392 0.24 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 109 0.26 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 980 0.23 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 7450 0.19 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 468 0.24 Binding ≤ 10μM
CDK19_HUMAN Q9BWU1 Cell Division Cycle 2-like Protein Kinase 6, Human 5500 0.20 Binding ≤ 10μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 141 0.26 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 2100 0.21 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 4500 0.20 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 1400 0.22 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 7600 0.19 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 0.7 0.35 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 1274 0.22 Binding ≤ 10μM
MELK_HUMAN Q14680 Maternal Embryonic Leucine Zipper Kinase, Human 1900 0.22 Binding ≤ 10μM
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 2600 0.21 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 160 0.26 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 14 0.30 Binding ≤ 10μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 2800 0.21 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 3300 0.21 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 1000 0.23 Binding ≤ 10μM
PLK4_HUMAN O00444 Serine/threonine-protein Kinase PLK4, Human 7800 0.19 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 1700 0.22 Binding ≤ 10μM
TNI3K_HUMAN Q59H18 Serine/threonine-protein Kinase TNNI3K, Human 4300 0.20 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 100 0.26 Binding ≤ 10μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 10.8 0.30 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 430 0.24 Binding ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 10 0.30 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 520 0.24 Binding ≤ 10μM
FGR_HUMAN P09769 Tyrosine-protein Kinase FGR, Human 2400 0.21 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 1500 0.22 Binding ≤ 10μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 3100 0.21 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 160 0.26 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 220 0.25 Binding ≤ 10μM
KSYK_HUMAN P43405 Tyrosine-protein Kinase SYK, Human 5000 0.20 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 400 0.24 Functional ≤ 10μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 90 0.27 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 10000 0.19 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 60 0.27 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 90 0.27 Functional ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 96 0.27 Functional ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 219 0.25 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 9000 0.19 Functional ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 90 0.27 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) 3.89 13.15 -49.4 3 8 1 87 494.623 7 ↓
Mid Mid (pH 6-8) 3.89 13.03 -52.36 3 8 1 87 494.623 7 ↓
Mid Mid (pH 6-8) 3.89 10.78 -14.7 2 8 0 86 493.615 7 ↓

Analogs

4223416
4223416
4223418
4223418
4223420
4223420
4223422
4223422
4223424
4223424

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Popular Name: ethyl ethyl

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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) 2.30 0.41 -41.98 2 5 1 59 311.427 6 ↓

Analogs

2036137
2036137
2390950
2390950
3651660
3651660
36458942
36458942
44650904
44650904

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Popular Name: N-Glycyl-L-leucine N-Glycyl-L-leucine

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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) -1.85 -3.25 -71.14 4 5 0 96 188.227 5 ↓

Analogs

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Popular Name: 6-Methylamino-5-Nitroisocytosine 6-Methylamino-5-Nitroisocytosine

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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) -0.65 2.45 -19.35 4 8 0 130 185.143 2 ↓

Analogs

1730665
1730665
2169803
2169803
2169804
2169804
3651662
3651662
44650924
44650924

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Popular Name: Glycyl-dl-alanine Glycyl-dl-alanine

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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) -3.16 -4.19 -66.44 4 5 0 96 146.146 3 ↓

Analogs

2169803
2169803
2169804
2169804
3651662
3651662
44650924
44650924
44650925
44650925

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Popular Name: Glycyl-dl-alanine Glycyl-dl-alanine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S15A2-1-E Solute Carrier Family 15 Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.76 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S15A2_HUMAN Q16348 Solute Carrier Family 15 Member 2, Human 3500 0.76 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) -3.16 -4.19 -66.5 4 5 0 96 146.146 3 ↓

Analogs

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Popular Name: NAS-181 NAS-181

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 47 0.41 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 60 0.40 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 630 0.35 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 630 0.35 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 60 0.40 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 630 0.35 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 630 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) 1.25 3.79 -50.99 2 6 1 57 347.435 5 ↓
Hi High (pH 8-9.5) 1.25 2.37 -10.67 1 6 0 52 346.427 5 ↓

Analogs

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Popular Name: NAS-181 NAS-181

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 275 0.37 Binding ≤ 10μM
ADRB1-2-E Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ADRB3-2-E Beta-3 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 60 0.40 Binding ≤ 1μM
ADRB1_RAT P18090 Beta-1 Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
ADRB2_CANFA P54833 Beta-2 Adrenergic Receptor, Canine 10000 0.28 Binding ≤ 10μM
ADRB3_RAT P26255 Beta-3 Adrenergic Receptor, Rat 10000 0.28 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 60 0.40 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) 1.25 3.77 -49.25 2 6 1 57 347.435 5 ↓
Hi High (pH 8-9.5) 1.25 2.4 -10.91 1 6 0 52 346.427 5 ↓

Analogs

34553587
34553587
34553588
34553588
39126095
39126095

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Popular Name: N-Acetyl-L-leucine N-Acetyl-L-leucine

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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) -1.11 3.68 -53.43 1 4 -1 69 172.204 4 ↓

Analogs

34530759
34530759

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Popular Name: 5-[(phenylsulfonyl)amino]pentanoic acid 5-[(phenylsulfonyl)amino]pentano…

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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) 1.30 3.75 -49.73 1 5 -1 86 256.303 7 ↓
Lo Low (pH 4.5-6) 1.30 1.77 -13.71 2 5 0 83 257.311 7 ↓

Analogs

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Popular Name: 7-[(phenylsulfonyl)amino]heptanoic acid 7-[(phenylsulfonyl)amino]heptano…

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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) 2.31 5.31 -51.06 1 5 -1 86 284.357 9 ↓
Lo Low (pH 4.5-6) 2.31 3.34 -13.67 2 5 0 83 285.365 9 ↓

Analogs

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Popular Name: 1-[(5-chloro-2-thienyl)methyl]imidazole-2-thiol 1-[(5-chloro-2-thienyl)methyl]im…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.65 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 1000 0.65 Binding ≤ 1μM
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 1000 0.65 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) 2.28 7.61 -20.15 1 2 0 21 230.745 2 ↓

Analogs

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Popular Name: ANGELIC ACID ANGELIC ACID

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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) 1.00 3.04 -47.62 0 2 -1 40 99.109 1 ↓

Analogs

1708203
1708203
1708204
1708204
1708205
1708205

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Popular Name: L-Leucyl-L-tyrosine L-Leucyl-L-tyrosine

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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) -0.96 -3.96 -72.01 5 6 0 117 294.351 7 ↓

Analogs

5371008
5371008
5371009
5371009
5371011
5371011
5376115
5376115
13507152
13507152

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Popular Name: Epalrestat Epalrestat

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1A1-1-E Aldehyde Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.39 Binding ≤ 10μM
AK1BA-1-E Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.43 Binding ≤ 10μM
ALDR-2-E Aldose Reductase (cluster #2 Of 5), Eukaryotic Eukaryotes 170 0.45 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 330 0.43 Binding ≤ 1μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 170 0.45 Binding ≤ 1μM
ALDR_HUMAN P15121 Aldose Reductase, Human 10 0.53 Binding ≤ 1μM
ALDR_RAT P07943 Aldose Reductase, Rat 10 0.53 Binding ≤ 1μM
AK1A1_RAT P51635 Aldehyde Reductase, Rat 1500 0.39 Binding ≤ 10μM
AK1A1_PIG P50578 Aldehyde Reductase, Pig 1500 0.39 Binding ≤ 10μM
AK1A1_HUMAN P14550 Aldehyde Reductase, Human 2600 0.37 Binding ≤ 10μM
AK1BA_HUMAN O60218 Aldo-keto Reductase Family 1 Member B10, Human 330 0.43 Binding ≤ 10μM
ALDR_BOVIN P16116 Aldose Reductase, Bovin 170 0.45 Binding ≤ 10μM
ALDR_HUMAN P15121 Aldose Reductase, Human 10 0.53 Binding ≤ 10μM
ALDR_RAT P07943 Aldose Reductase, Rat 10 0.53 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) 2.44 9.92 -56.16 0 4 -1 62 318.399 4 ↓

Analogs

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Popular Name: 5-Methyl-3-[3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]-1-piperazinyl]propyl]-2,4-(1h,3h)-pyrimidinedione] hydrochloride 5-Methyl-3-[3-[3-[4-[2-(2,2,2-tr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 0.25 0.45 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 0.25 0.45 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) 2.42 9.72 -42.06 2 7 1 72 427.447 8 ↓
Mid Mid (pH 6-8) 2.42 7.51 -16.59 1 7 0 71 426.439 8 ↓

Analogs

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Popular Name: 1-Piperazinepropionic acid, 4-(2-pyridinyl)-, ethyl ester, hydrochloride, hydrate (1:2:1); 4-(2-Pyridinyl)-1-piperazinepropionic acid ethyl ester dihydrochloride hydrate; LS-113424 1-Piperazinepropionic acid, 4-(2…

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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) 1.23 5.23 -34.59 1 5 1 47 264.349 6 ↓
Mid Mid (pH 6-8) 1.23 7.32 -43.39 1 5 1 47 264.349 6 ↓
Mid Mid (pH 6-8) 1.23 4.95 -8.51 0 5 0 46 263.341 6 ↓

Analogs

4899421
4899421

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Popular Name: H-PHE-PHE-OH H-PHE-PHE-OH

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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) -0.33 -2.73 -64.96 4 5 0 96 312.369 7 ↓

Analogs

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Popular Name: Stearylamine Stearylamine

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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) 7.63 12 -39.39 3 1 1 28 270.525 16 ↓

Analogs

32155422
32155422

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Popular Name: 2-Amino-4-hydroxypyrimidine 2-Amino-4-hydroxypyrimidine

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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) -0.74 0.66 -10.6 3 4 0 72 111.104 0 ↓

Analogs

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Popular Name: 2,4-Pyrimidinediamine, 6-ethyl-5-[4-[methyl(phenylmethyl) amino]-3-nitrophenyl]- 2,4-Pyrimidinediamine, 6-ethyl-5…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRTS-1-E Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.35 Binding ≤ 10μM
DYR-2-E Dihydrofolate Reductase (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.43 Binding ≤ 10μM
DYR-1-F Dihydrofolate Reductase (cluster #1 Of 1), Fungal Fungi 1600 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 0.1 0.50 Binding ≤ 1μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 91 0.35 Binding ≤ 1μM
DYR_RAT Q920D2 Dihydrofolate Reductase, Rat 0.1 0.50 Binding ≤ 10μM
DRTS_TOXGO Q07422 Dihydrofolate Reductase, Toxgo 91 0.35 Binding ≤ 10μM
DYR_PNECA P16184 Dihydrofolate Reductase, Pneca 1600 0.29 Binding ≤ 10μM
DYR_HUMAN P00374 Dihydrofolate Reductase, Human 1600 0.29 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) 3.55 12.08 -35.97 5 8 1 128 379.444 6 ↓
Mid Mid (pH 6-8) 3.55 11.62 -9.15 4 8 0 127 378.436 6 ↓

Analogs

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Popular Name: Phe-arg beta-naphthylamide dihydrochloride Phe-arg beta-naphthylamide dihyd…

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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) 1.46 6.53 -39.03 9 8 1 148 447.563 11 ↓
Hi High (pH 8-9.5) 1.33 6.63 -43.48 9 8 1 150 447.563 10 ↓
Mid Mid (pH 6-8) 1.33 6.9 -102.54 10 8 2 152 448.571 10 ↓

Analogs

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Popular Name: Phe-gly-gly-phe Phe-gly-gly-phe

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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) -1.12 3.98 -53.54 5 9 -1 153 425.465 11 ↓

Analogs

4201405
4201405
4201406
4201406
34583524
34583524
34583525
34583525

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Popular Name: N-Benzoyl-DL-alanine N-Benzoyl-DL-alanine

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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) -0.75 3.57 -45.79 1 4 -1 69 192.194 3 ↓

Analogs

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Popular Name: 1-(2-furylmethyl)-1H-imidazole-2-thiol 1-(2-furylmethyl)-1H-imidazole-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DOPO-1-E Dopamine Beta-hydroxylase (cluster #1 Of 2), Eukaryotic Eukaryotes 6300 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DOPO_BOVIN P15101 Dopamine Beta-hydroxylase, Bovin 6300 0.61 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) 0.83 5.85 -20.86 1 3 0 34 180.232 2 ↓
Mid Mid (pH 6-8) -2.18 1.09 -30.75 1 3 1 32 181.24 2 ↓

Analogs

34142538
34142538
37033453
37033453
37812177
37812177
37812178
37812178
37812184
37812184

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Popular Name: methyl methyl

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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) -0.20 0.81 -44.16 4 5 1 83 203.262 6 ↓

Analogs

5379840
5379840
5726715
5726715
15752
15752
5355
5355

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Popular Name: 4-[(dimethylamino)methyl]-2,6-diisopropylbenzenol 4-[(dimethylamino)methyl]-2,6-di…

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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) 3.46 1.97 -37.44 2 2 1 24 236.379 4 ↓

Analogs

34017619
34017619
34017620
34017620
34937007
34937007
34973291
34973291
34973308
34973308

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Popular Name: N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine N-methyl-3-[4-(trifluoromethyl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3000 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50597 Z50597 Rattus Norvegicus 3000 0.48 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) 2.95 5.78 -43.8 2 2 1 26 234.241 6 ↓

Analogs

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Popular Name: 2-Amino-5,5-diphenyl-3,5-dihydro-4H-imidazol-4-one 2-Amino-5,5-diphenyl-3,5-dihydro…

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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) 1.85 5.78 -21.32 3 4 0 67 251.289 2 ↓

Analogs

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Popular Name: 2-[3-(2-chlorobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid 2-[3-(2-chlorobenzyl)-2,4,5-trio…

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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 1.39 -45.73 0 7 -1 101 295.658 4 ↓

Analogs

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Popular Name: Ile-Gln Ile-Gln

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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) -3.04 -5.23 -81.82 6 7 0 139 259.306 8 ↓

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