ZINC 12

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 (Å²)	MWT Molecular weight (g/mol)	DL
Ref Reference (pH 7)	0.80	0.61	-11.07	2	4	0	66	176.175	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.80	0.77	-41.66	1	4	-1	69	175.167	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	1.37	-48.29	1	4	-1	69	175.167	↓ MOL2 SDF SMILES Flexibase

16577257

Analogs

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Popular Name: DNC011650 DNC011650

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Vendors

And 1 More

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	870	0.47	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	870	0.47	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	870	0.47	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	7.46	-9.08	1	3	0	46	236.274	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.96	5.61	-52.49	0	3	-1	49	235.266	1	↓ MOL2 SDF SMILES Flexibase

13782468

Analogs

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Popular Name: DNC011646 DNC011646

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Vendors

Chembo Pharma
- KB-186003
Chemstep
- 79455

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	850	0.39	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	850	0.39	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	850	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.07	6.66	-12.58	1	7	0	101	297.27	3	↓ MOL2 SDF SMILES Flexibase

13864705

Analogs

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Popular Name: DNC011635 DNC011635

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Vendors

Chembo Pharma
- KB-185944
Chemstep
- 79447

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	520	0.46	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	520	0.46	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	520	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.91	1.97	-45.12	3	5	-1	95	252.253	1	↓ MOL2 SDF SMILES Flexibase

13782466

Analogs

39343284
5335585

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Popular Name: DNC011703 DNC011703

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Vendors

Chembo Pharma
- KB-186008
Chemstep
- 79464

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	4200	0.40	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4200	0.40	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4200	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.11	5.99	-10.94	1	4	0	55	252.273	2	↓ MOL2 SDF SMILES Flexibase

13782477

Analogs

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Vendors

Chembo Pharma
- KB-185993
Chemstep
- 79448

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	290	0.48	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.48	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.48	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	1.27	-42.74	2	5	-1	89	253.237	1	↓ MOL2 SDF SMILES Flexibase

8671637

Analogs

39123625

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Vendors

And 10 More

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

20439

Analogs

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Popular Name: DNC011608 DNC011608

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Vendors

Chembo Pharma
- KB-185995
Chemstep
- 79465

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	230	0.44	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.44	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	4.56	-12.42	2	7	0	112	283.243	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	3.49	-105.16	0	7	-2	118	281.227	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.79	5.32	-44.39	1	7	-1	115	282.235	2	↓ MOL2 SDF SMILES Flexibase

13782471

Analogs

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Vendors

Chembo Pharma
- KB-288977
Chemstep
- 79450

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	1340	0.39	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1340	0.39	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1340	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.86	6.38	-12.82	1	5	0	79	277.283	2	↓ MOL2 SDF SMILES Flexibase

13782473

Analogs

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Vendors

Chembo Pharma
- KB-186001
Chemstep
- 79632

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	2000	0.38	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.38	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.38	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.17	5.3	-11.45	1	5	0	64	282.299	3	↓ MOL2 SDF SMILES Flexibase

20441

Analogs

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Popular Name: DNC011669 DNC011669

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Vendors

Chembo Pharma
- KB-185997
Chemstep
- 79523

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	1060	0.46	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	0.46	Binding ≤ 10μM
Q8CFB8-1-E	ADP-ribosyltransferase (cluster #1 Of 2), Eukaryotic	Eukaryotes	1060	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.83	4.1	-43.3	1	4	-1	69	237.238	1	↓ MOL2 SDF SMILES Flexibase

3871459

Analogs

34580013
34580014

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Vendors

And 21 More

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

49069486

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: A-966492 A-966492

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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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

49069484

Analogs

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Popular Name: N/A N/A

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Vendors

Selleck Chemicals
- S2197

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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

34031449

Analogs

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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	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 (Å²)	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	↓ MOL2 SDF SMILES Flexibase

36470974

Analogs

35384958

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Popular Name: ABT-888 ABT-888

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Vendors

Tractus
- TRA0095551
Zylexa Pharma BB
- ZP-BB-AL010159

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	4	0.65	Binding ≤ 10μM
PARP1-2-E	Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.65	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	1.66	-37.4	5	5	1	88	245.306	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.90	1.64	-38.5	5	5	1	88	245.306	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	0.43	-12.69	4	5	0	84	244.298	2	↓ MOL2 SDF SMILES Flexibase

35384958

Analogs

36470974

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Popular Name: ABT-888 ABT-888

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Vendors

And 11 More

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	4	0.65	Binding ≤ 10μM
PARP1-2-E	Poly [ADP-ribose] Polymerase 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.65	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.90	1.54	-39.23	5	5	1	88	245.306	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	0.28	-16.07	4	5	0	84	244.298	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	4.74	-96.74	7	8	2	122	420.517	5	↓ MOL2 SDF SMILES Flexibase

45291807

Analogs

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Vendors

American Custom Chemicals Corp.
- CHM0292869
Chembo Pharma
- KB-65144

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	8	0.47	Binding ≤ 10μM
PARP2-1-E	Poly [ADP-ribose] Polymerase 2 (cluster #1 Of 2), 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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	5.86	-20.8	3	5	0	85	314.348	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = PARP2-1-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 'PARP2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=PARP2-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "PARP2-1-E",        
        "target.type": "B10"        

    });
</script>