UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,3-PBIT (dihydrobromide) 1,3-PBIT (dihydrobromide)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 250 0.51 Binding ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 794 0.47 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) 1.48 4.11 -76.6 8 4 2 103 284.454 8 ↓
Hi High (pH 8-9.5) 1.48 4.23 -33.95 7 4 1 101 283.446 8 ↓

Analogs

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Popular Name: 1400W 1400W

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 7300 0.55 Binding ≤ 10μM
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic Eukaryotes 140 0.74 Binding ≤ 10μM
Z50594-6-O Mus Musculus (cluster #6 Of 9), Other Other 6100 0.56 Functional ≤ 10μM
Z80301-1-O N9 (cluster #1 Of 2), Other Other 6300 0.56 Functional ≤ 10μM
Z80418-1-O RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other Other 3780 0.58 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) 0.71 2.16 -90.15 6 3 2 65 179.267 4 ↓

Analogs

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Popular Name: DNC003588 DNC003588

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 3200 1.10 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 2900 1.11 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 7100 1.03 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) 0.42 0.96 -26.9 3 2 1 38 117.197 0 ↓
Hi High (pH 8-9.5) 0.42 0.92 -5.32 2 2 0 36 116.189 0 ↓

Analogs

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Popular Name: (ethylsulfanyl)methanimidamide hydrobromide (ethylsulfanyl)methanimidamide h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 29 1.76 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 160 1.59 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 1300 1.37 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) 0.29 0.49 -28.44 4 2 1 52 105.186 2 ↓
Hi High (pH 8-9.5) 0.29 0.6 -3.56 3 2 0 50 104.178 2 ↓

Analogs

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Popular Name: Etpi hcl Etpi hcl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 320 0.57 Binding ≤ 10μM
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 320 0.57 Binding ≤ 10μM
NOS3-3-E Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic Eukaryotes 9400 0.44 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) 3.13 5.98 -3.8 2 2 0 38 248.273 4 ↓
Lo Low (pH 4.5-6) 3.26 5.92 -33.79 3 2 1 38 249.281 5 ↓

Analogs

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Popular Name: 2-Methyl-2-thiopseudourea hemisulfate 2-Methyl-2-thiopseudourea hemisu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 160 1.90 Binding ≤ 10μM
NOS2-6-E Nitric Oxide Synthase, Inducible (cluster #6 Of 9), Eukaryotic Eukaryotes 3000 1.55 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 7000 1.44 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) -0.09 -0.39 -28.46 4 2 1 52 91.159 1 ↓
Hi High (pH 8-9.5) -0.09 -0.26 -3.76 3 2 0 50 90.151 1 ↓

Analogs

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Popular Name: 2-amino-2-thiazoline hydrochloride 2-amino-2-thiazoline hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 410 1.49 Binding ≤ 10μM
NOS2-2-E Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic Eukaryotes 900 1.41 Binding ≤ 10μM
NOS3-5-E Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic Eukaryotes 1100 1.39 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) 0.02 0.66 -27.86 3 2 1 40 103.17 0 ↓
Ref Reference (pH 7) 0.15 0.57 -27.91 3 2 1 38 103.17 0 ↓
Hi High (pH 8-9.5) 0.15 0.57 -7.03 2 2 0 36 102.162 0 ↓

Analogs

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Popular Name: 1,4-PB-ITUdihydrobromide 1,4-PB-ITUdihydrobromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 16 0.61 Binding ≤ 10μM
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 2400 0.44 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) 1.50 4.12 -69.89 8 4 2 103 284.454 8 ↓
Hi High (pH 8-9.5) 1.50 4.24 -34.43 7 4 1 101 283.446 8 ↓

Analogs

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Popular Name: tert-butylsulfanylformamidine tert-butylsulfanylformamidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 620 1.09 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) 1.10 2.02 -28.39 4 2 1 52 133.24 2 ↓
Hi High (pH 8-9.5) 1.10 2.04 -4.44 3 2 0 50 132.232 2 ↓

Analogs

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Popular Name: S-Ethyl-N-Phenyl-Isothiourea S-Ethyl-N-Phenyl-Isothiourea

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 120 0.81 Binding ≤ 10μM
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 120 0.81 Binding ≤ 10μM
NOS2-3-E Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic Eukaryotes 870 0.71 Binding ≤ 10μM
NOS3-3-E Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic Eukaryotes 400 0.75 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) 2.23 4.96 -4.29 2 2 0 38 180.276 3 ↓
Mid Mid (pH 6-8) 2.36 5.53 -4.46 2 2 0 36 180.276 4 ↓
Mid Mid (pH 6-8) 2.36 4.91 -28.24 3 2 1 38 181.284 4 ↓

Analogs

1848256
1848256

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Popular Name: 2-Aminoethyl carbamimidothioate dihydrobromide 2-Aminoethyl carbamimidothioate …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 1800 1.15 Binding ≤ 10μM
Z50425-13-O Plasmodium Falciparum (cluster #13 Of 22), Other Other 10000 1.00 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) -1.28 -2.12 -97.2 7 3 2 79 121.209 3 ↓
Hi High (pH 8-9.5) -1.28 -2.01 -46.96 6 3 1 78 120.201 3 ↓

Analogs

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Popular Name: BRD-K10673031-004-01-2 BRD-K10673031-004-01-2

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 37 1.49 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) 0.65 1.05 -28.06 4 2 1 52 119.213 2 ↓
Hi High (pH 8-9.5) 0.65 1.37 -2.76 3 2 0 50 118.205 2 ↓

Analogs

6668743
6668743

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Popular Name: 2-Propyl-2-thiopseudourea monohydrobromide; LS-126248; Pseudourea, 2-propyl-2-thio-, monohydrobromide 2-Propyl-2-thiopseudourea monohy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 630 1.24 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) 0.79 1.35 -30.68 4 2 1 52 119.213 3 ↓

Analogs

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Popular Name: LS-126225 LS-126225

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 800 0.71 Binding ≤ 10μM
Z80166-3-O HT-29 (Colon Adenocarcinoma Cells) (cluster #3 Of 12), Other Other 4720 0.62 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) 1.72 4.38 -32.8 4 2 1 52 181.284 4 ↓
Hi High (pH 8-9.5) 1.72 4.4 -5.32 3 2 0 50 180.276 4 ↓

Analogs

4322084
4322084

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Popular Name: 2,2'-(p-Phenylenedimethylene)bis(2-thiopseudourea) dihydrochloride; LS-126232; Pseudourea, 2,2'-(p-phenylenedimethylene)bis(2-thio-, dihydrochloride; USAF PD-9 2,2'-(p-Phenylenedimethylene)bis…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 100 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) 1.08 2.73 -76.45 8 4 2 103 256.4 6 ↓
Hi High (pH 8-9.5) 1.08 2.75 -39.42 7 4 1 101 255.392 6 ↓

Analogs

17023479
17023479

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Popular Name: 1-amino-3-phenylguanidine hydroiodide 1-amino-3-phenylguanidine hydroi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 4000 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) -0.33 2.9 -7.34 5 4 0 76 150.185 2 ↓

Analogs

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Popular Name: 2-(3-methylbut-2-enyl)isothiourea 2-(3-methylbut-2-enyl)isothiourea

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 2000 0.89 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) 1.59 2.51 -29.23 4 2 1 52 145.251 3 ↓

Analogs

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Popular Name: methyl (4-chloroanilino)methanimidothioate hydroiodide methyl (4-chloroanilino)methanim…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 570 0.73 Binding ≤ 10μM
NOS3-3-E Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic Eukaryotes 2600 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) 2.66 4.59 -31.72 3 2 1 38 201.702 3 ↓
Mid Mid (pH 6-8) 2.54 4.62 -3.64 2 2 0 38 200.694 2 ↓

Analogs

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Popular Name: 4-(ethanimidoylamino)benzamide 4-(ethanimidoylamino)benzamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 7200 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) 0.67 0.9 -13.27 4 4 0 79 177.207 3 ↓
Hi High (pH 8-9.5) 0.54 0.36 -11.07 4 4 0 81 177.207 2 ↓
Lo Low (pH 4.5-6) 0.67 0.78 -44.68 5 4 1 81 178.215 3 ↓

Analogs

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Popular Name: Acetamidine, N-p-tolyl- (6CI,8CI); Ethanimidamide, N-phenyl-; LS-66210; N-Phenylethanimidamide Acetamidine, N-p-tolyl- (6CI,8CI…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 6000 0.73 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) 1.85 4.13 -29.34 3 2 1 38 135.19 2 ↓

Analogs

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Popular Name: N-(4-fluorophenyl)acetamidine N-(4-fluorophenyl)acetamidine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 8000 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) 2.01 4.11 -35.01 3 2 1 38 153.18 2 ↓
Hi High (pH 8-9.5) 2.01 4.19 -6.81 2 2 0 36 152.172 2 ↓

Analogs

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Popular Name: DNC005660 DNC005660

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 4900 0.68 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) 1.98 4.13 -32.56 3 2 1 38 147.201 0 ↓

Analogs

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Popular Name: DNC014522 DNC014522

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 300 0.54 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) 3.33 7.98 -32.88 3 2 1 38 225.315 4 ↓

Analogs

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Popular Name: 3-Bromo-1H-indazole-7-carbonitrile 3-Bromo-1H-indazole-7-carbonitrile

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 2500 0.65 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 5700 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) 2.27 4.07 -7.38 1 3 0 52 222.045 0 ↓
Ref Reference (pH 7) 2.27 4.12 -9.93 1 3 0 52 222.045 0 ↓

Analogs

33817837
33817837
34450393
34450393
34979483
34979483
37059646
37059646
37059651
37059651

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Popular Name: DNC011569 DNC011569

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NOS1-3-E Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic Eukaryotes 2500 0.49 Binding ≤ 10μM
NOS2-4-E Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic Eukaryotes 9000 0.44 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) 1.48 4.58 -50.27 4 5 1 85 224.284 6 ↓

Parameters Provided:

target.name = NOS1-3-E
target.type = B10
page.format = summary
page.num = 1
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 INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NOS1-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=NOS1-3-E&target.type=B10&filter.purchasability=purchasable

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