UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: LS-193053 LS-193053

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 45 0.47 Binding ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 125 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) 2.01 5.53 -51.77 2 5 1 53 295.366 1 ↓
Mid Mid (pH 6-8) 2.01 3.06 -13.85 1 5 0 52 294.358 1 ↓

Analogs

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Popular Name: 3-(2,4-dioxo-7,8-dihydro-5H-thiopyrano[3,4-e]pyrimidin-1-yl)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1 3-(2,4-dioxo-7,8-dihydro-5H-thio…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.34 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) -0.88 4.61 -20.59 2 11 0 133 459.532 6 ↓

Analogs

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Popular Name: XAV939 XAV939

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 620 0.41 Binding ≤ 10μM
TNKS1-1-E Tankyrase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
TNKS2-1-E Tankyrase-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 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) 3.39 7.59 -10.42 1 3 0 46 312.316 2 ↓
Hi High (pH 8-9.5) 3.85 6.7 -39.29 0 3 -1 49 311.308 2 ↓

Analogs

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Popular Name: N/A N/A

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 0.47 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.50 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) 2.55 5.17 -52.45 5 5 1 88 325.367 3 ↓

Analogs

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Popular Name: A-966492 A-966492

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.50 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) 2.55 5.17 -52.77 5 5 1 88 325.367 3 ↓

Analogs

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Popular Name: MK-4827 MK-4827

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.50 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.51 Binding ≤ 10μM
PARP3-1-E Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.34 Binding ≤ 10μM
PARP4-1-E Poly [ADP-ribose] Polymerase 4 (cluster #1 Of 1), Eukaryotic Eukaryotes 330 0.38 Binding ≤ 10μM
TNKS1-1-E Tankyrase-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.36 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) 2.02 6.15 -60.48 4 5 1 78 321.404 3 ↓

Analogs

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Popular Name: MK-4827 MK-4827

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 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) 2.02 6.15 -60.47 4 5 1 78 321.404 3 ↓

Analogs

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Popular Name: 2-[2-[4-(1H-indazol-3-yl)piperazin-1-yl]ethylamino]-3H-quinazolin-4-one 2-[2-[4-(1H-indazol-3-yl)piperaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 10 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) 3.02 9.75 -58.72 4 8 1 94 390.471 5 ↓
Mid Mid (pH 6-8) 3.02 7.54 -14.72 3 8 0 93 389.463 5 ↓

Analogs

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Popular Name: Benzamide, 3-oxiranyl- (9CI) Benzamide, 3-oxiranyl- (9CI)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.70 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) 0.54 0.44 -9.59 2 3 0 56 163.176 2 ↓

Analogs

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Popular Name: Benzamide, 3-oxiranyl- (9CI) Benzamide, 3-oxiranyl- (9CI)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1000 0.70 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) 0.54 0.44 -9.62 2 3 0 56 163.176 2 ↓

Analogs

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Popular Name: 4-[4-(dimethylaminomethyl)phenyl]-5-hydroxy-2H-isoquinolin-1-one 4-[4-(dimethylaminomethyl)phenyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 68 0.46 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) 2.98 -0.29 -45.57 3 4 1 57 295.362 3 ↓

Analogs

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Popular Name: 5-Bromoisoquinolin-1(2H)-one 5-Bromoisoquinolin-1(2H)-one

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 270 0.77 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) 2.26 3.27 -13.46 1 2 0 33 224.057 0 ↓
Hi High (pH 8-9.5) 0.52 1.02 -7.07 2 5 0 72 279.336 2 ↓

Analogs

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Popular Name: 1H-Benzimidazole-4-carboxamide, 2-methyl- (9CI) 1H-Benzimidazole-4-carboxamide, …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 99 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) 0.29 -3.35 -12.64 3 4 0 71 175.191 1 ↓

Analogs

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Popular Name: NU 1025 NU 1025

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
Q8CFB8-1-E ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic Eukaryotes 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) 0.80 0.61 -11.07 2 4 0 66 176.175 0 ↓
Ref Reference (pH 7) 0.80 0.77 -41.66 1 4 -1 69 175.167 0 ↓
Hi High (pH 8-9.5) 0.80 1.37 -48.29 1 4 -1 69 175.167 0 ↓

Analogs

34574252
34574252
36221924
36221924
36221926
36221926
36221928
36221928

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Popular Name: 5-Methyl-3,4-dihydroisoquinolin-1(2H)-one 5-Methyl-3,4-dihydroisoquinolin-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 440 0.74 Binding ≤ 10μM
PARP2-2-E Poly [ADP-ribose] Polymerase 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.74 Binding ≤ 10μM
Q8CFB8-2-E ADP-ribosyltransferase (cluster #2 Of 2), Eukaryotic Eukaryotes 440 0.74 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) 1.52 -1.29 -9.52 1 2 0 29 161.204 0 ↓

Analogs

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Popular Name: NU1085 NU1085

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 6 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) 1.84 1.14 -20.49 4 5 0 92 253.261 2 ↓

Analogs

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Popular Name: 1H-Benzimidazole-7-carboxamide, 2-(trifluoromethyl)- 1H-Benzimidazole-7-carboxamide, …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 350 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) 1.20 1.23 -11.91 3 4 0 72 229.161 2 ↓
Hi High (pH 8-9.5) 1.20 0.75 -46.32 2 4 -1 70 228.153 2 ↓
Hi High (pH 8-9.5) 1.20 0.78 -46.52 2 4 -1 70 228.153 2 ↓

Analogs

36459273
36459273

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Popular Name: 1H-Benzimidazole-7-carboxamide 1H-Benzimidazole-7-carboxamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 95 0.82 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) 0.20 1.07 -18.7 3 4 0 72 161.164 1 ↓

Analogs

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Popular Name: 2-(4-Aminophenyl)-1H-benzo[d]imidazole-4-carboxamide 2-(4-Aminophenyl)-1H-benzo[d]imi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 11 0.59 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) 1.39 1.85 -20.69 5 5 0 98 252.277 2 ↓

Analogs

39123625
39123625

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Popular Name: (1-hydroxy-5-isoquinolyl) (1-hydroxy-5-isoquinolyl)

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4100 0.38 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.41 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) 3.32 7.92 -13.07 1 4 0 59 265.268 3 ↓

Analogs

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Popular Name: 7-(1H-tetrazol-5-ylmethyl)-6H-indolo[1,2-a]quinazolin-5-one 7-(1H-tetrazol-5-ylmethyl)-6H-in…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 12 0.46 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) 3.15 5.02 -121.59 0 7 -2 93 314.308 2 ↓
Lo Low (pH 4.5-6) 3.15 4.25 -13.93 2 7 0 92 316.324 2 ↓
Lo Low (pH 4.5-6) 3.15 5.01 -57.46 1 7 -1 95 315.316 2 ↓

Analogs

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Popular Name: 5-hydroxy-N-(3-morpholinopropyl)-11H-indeno[1,2-c]isoquinoline-9-sulfonamide 5-hydroxy-N-(3-morpholinopropyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.33 Binding ≤ 10μM
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 800 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
Ref Reference (pH 7) 2.66 4 -18.17 2 7 0 92 439.537 6 ↓

Analogs

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Popular Name: 2-amino-6(5h)-phenanthridinone 2-amino-6(5h)-phenanthridinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 180 0.59 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) 1.63 3.55 -12.05 3 3 0 59 210.236 0 ↓

Analogs

34604779
34604779

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Popular Name: 4-HYDROXYQUINAZOLINE 4-HYDROXYQUINAZOLINE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9500 0.64 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 3.46 -10.77 1 3 0 46 146.149 0 ↓
Hi High (pH 8-9.5) 1.44 1.4 -44.99 0 3 -1 49 145.141 0 ↓

Analogs

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Popular Name: benzamide benzamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 5400 0.82 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) 0.76 1.27 -8.69 2 2 0 43 121.139 1 ↓

Analogs

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Popular Name: 4-aminophenanthridin-6-ol 4-aminophenanthridin-6-ol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 312 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) 2.01 3.88 -11.48 3 3 0 59 210.236 0 ↓

Analogs

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Popular Name: Isoquinoline-1,5-diol Isoquinoline-1,5-diol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 390 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) 1.23 0.92 -10.43 2 3 0 53 161.16 0 ↓

Analogs

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Popular Name: 6-Amino-benzo[de]isoquinoline-1,3-dione 6-Amino-benzo[de]isoquinoline-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 26 0.66 Binding ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other Other 180 0.59 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) 1.43 1.67 -13.39 3 4 0 76 212.208 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-Nitrophenyl)-1H-benzo[d]imidazole-4-carboxamide 2-(4-Nitrophenyl)-1H-benzo[d]imi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 8 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) 2.28 4.65 -21.08 3 7 0 118 282.259 3 ↓

Analogs

34544427
34544427

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Popular Name: 1,8-Naphthalimide 1,8-Naphthalimide

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And 31 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 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) 1.99 3.7 -11.07 1 3 0 50 197.193 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-hydroxyisoquinoline 1-hydroxyisoquinoline

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 1.02 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) 1.95 0.91 -7.28 1 2 0 33 145.161 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,4-Dihydropyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one; BRN 0643845; LS-139234; Pyrrolo(3,2,1-jk)(1,4)benzodiazepin-1(2H)-one, 3,4-dihydro- 3,4-Dihydropyrrolo(3,2,1-jk)(1,4…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 105 0.70 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) 1.23 -1.67 -11.93 1 3 0 34 186.214 0 ↓

Analogs

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Popular Name: 2-(Dimethylamino)-N-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide hydrochloride 2-(Dimethylamino)-N-(6-oxo-5,6-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 20 0.49 Binding ≤ 10μM
PARP3-1-E Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 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) 2.13 -0.77 -51.13 3 5 1 66 296.35 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KU 0058948 hydrochloride KU 0058948 hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.41 Binding ≤ 10μM
PARP3-1-E Poly [ADP-ribose] Polymerase 3 (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.36 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 -1.95 -50.61 3 6 1 82 381.431 3 ↓

Analogs

5729165
5729165

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Popular Name: 2-Methylquinazolin-4-ol 2-Methylquinazolin-4-ol

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And 71 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 5600 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) 1.07 3.4 -9.84 1 3 0 46 160.176 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Hydroxybenzamide 3-Hydroxybenzamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 8000 0.71 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) 0.25 -1.58 -11.05 3 3 0 63 137.138 1 ↓

Analogs

32143455
32143455

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Popular Name: Benzoyleneurea Benzoyleneurea

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And 74 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 8100 0.59 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) 0.63 0.88 -9.23 2 4 0 66 162.148 0 ↓
Hi High (pH 8-9.5) 1.09 -1.03 -39.73 1 4 -1 69 161.14 0 ↓

Analogs

34580013
34580013
34580014
34580014

Draw Identity 99% 90% 80% 70%

Popular Name: 5-AMINO-2H-ISOQUINOLIN-1-ONE 5-AMINO-2H-ISOQUINOLIN-1-ONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 240 0.77 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1050 0.70 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) 0.93 1.69 -11.1 3 3 0 59 160.176 0 ↓

Analogs

3480858
3480858
6344793
6344793
16771394
16771394

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Popular Name: DNC009388 DNC009388

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And 16 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 224 0.42 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) 4.19 -0.06 -10.08 1 3 0 41 306.39 4 ↓

Analogs

39244302
39244302

Draw Identity 99% 90% 80% 70%

Popular Name: 6(5H)-Phenanthridinone 6(5H)-Phenanthridinone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 520 0.59 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) 2.58 5.73 -9.7 1 2 0 33 195.221 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1-Propylpiperidin-4-yl)-1H-benzo[d]imidazole-7-carboxamide 2-(1-Propylpiperidin-4-yl)-1H-be…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.54 Binding ≤ 10μM
PARP2-1-E Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5 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) 1.59 5.27 -57.19 4 5 1 76 287.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,3-dimethyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-c]isoquinolin-5-one 1,3-dimethyl-6,7,8,9-tetrahydro-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.76 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) 1.79 5.09 -11.09 1 4 0 51 217.272 0 ↓

Analogs

5816056
5816056

Draw Identity 99% 90% 80% 70%

Popular Name: 4-nitrophenanthridin-6-ol 4-nitrophenanthridin-6-ol

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 6100 0.41 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) 2.49 6.61 -15.57 1 5 0 79 240.218 1 ↓
Hi High (pH 8-9.5) 3.39 5.79 -54.87 0 5 -1 82 239.21 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,8-diaminophenanthridin-6-ol 3,8-diaminophenanthridin-6-ol

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 3260 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) 0.68 1.39 -13.69 5 4 0 85 225.251 0 ↓

Analogs

32222915
32222915

Draw Identity 99% 90% 80% 70%

Popular Name: Imidazo[4,5,1-jk][1,4]benzodiazepin-7(4H)-one, 5,6-dihydro- (9CI) Imidazo[4,5,1-jk][1,4]benzodiaze…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-1-E Poly [ADP-ribose] Polymerase 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 299 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) 0.50 3.48 -14.13 1 4 0 47 187.202 0 ↓

Analogs

36611054
36611054

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]phenyl]methoxy]benzamide 2-[[3-[4-(cyclopentanecarbonyl)p…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-3-E Poly [ADP-ribose] Polymerase 1 (cluster #3 Of 3), Eukaryotic Eukaryotes 188 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) 2.85 9.11 -21.55 2 7 0 93 435.524 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Benzimidazole-7-carboxamide, 2-[1-methyl-1-(methylamino)ethyl]- 1H-Benzimidazole-7-carboxamide, …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 4 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) 0.87 0.96 -39.95 5 5 1 88 233.295 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Benzimidazole-7-carboxamide, 2-[1-(dimethylamino)-1-methylethyl]- 1H-Benzimidazole-7-carboxamide, …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 9 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) 1.12 3.17 -37.17 4 5 1 76 247.322 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-Benzimidazole-7-carboxamide, 2-(1-amino-1-methylethyl)- 1H-Benzimidazole-7-carboxamide, …

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 19 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) 0.50 -0.64 -46.16 6 5 1 99 219.268 2 ↓
Ref Reference (pH 7) 0.50 -0.67 -58.25 6 5 1 99 219.268 2 ↓
Mid Mid (pH 6-8) 0.50 -0.92 -17.15 5 5 0 98 218.26 2 ↓

Analogs

26507188
26507188
26507216
26507216

Draw Identity 99% 90% 80% 70%

Popular Name: 5,6-Dihydro-6-oxophenanthridine-3-carboxylic acid; Acido 6-fenantridon-3-carbossilico [Italian]; BRN 0479459; LS-102725; Phenanthridine-3-carboxylic acid, 5,6-dihydro-6-oxo- 5,6-Dihydro-6-oxophenanthridine-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PARP1-2-E Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic Eukaryotes 57 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) 2.46 4.4 -52.88 1 4 -1 73 238.222 1 ↓

Parameters Provided:

annotation.name = PARP1_HUMAN
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'PARP1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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