ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.60	Binding ≤ 10μM
P90584-2-E	Protein Kinase Pfmrk (cluster #2 Of 2), Eukaryotic	Eukaryotes	5900	0.52	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)	0.77	2.66	-12.61	1	6	0	96	192.13	1	↓ MOL2 SDF SMILES Flexibase

93383

Analogs

6280237

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6360	0.43	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)	1.55	4.72	-7.08	0	4	0	52	226.235	0	↓ MOL2 SDF SMILES Flexibase

6718487

Analogs

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Popular Name: Ivachtin Ivachtin

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And 6 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	23	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.76	4.22	-16.07	0	10	0	125	447.469	6	↓ MOL2 SDF SMILES Flexibase

1599708

Analogs

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Popular Name: DNC006285 DNC006285

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP2-2-E	Caspase-2 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1530	0.63	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	149	0.74	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	474	0.68	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	386	0.69	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1910	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.39	2.46	-8.37	1	4	0	67	175.143	0	↓ MOL2 SDF SMILES Flexibase

3979277

Analogs

11686663

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-1-E	Caspase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	20	0.40	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.39	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.40	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
CASP9-1-E	Caspase-9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.43	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)	2.53	-0.48	-46.24	2	8	-1	124	381.38	11	↓ MOL2 SDF SMILES Flexibase

11686663

Analogs

3979277

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-1-E	Caspase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	20	0.40	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.39	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	18	0.40	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.42	Binding ≤ 10μM
CASP9-1-E	Caspase-9 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.43	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)	2.53	6.67	-46.81	2	8	-1	125	381.38	11	↓ MOL2 SDF SMILES Flexibase

28263619

Analogs

38255727

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Popular Name: methyl methyl

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Vendors

Bachem
- N-1880

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN1-1-E	Calpain 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	120	0.35	Binding ≤ 10μM
CASP1-1-E	Caspase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.30	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1100	0.30	Binding ≤ 10μM
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	300	0.33	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)	2.84	6.72	-17.47	2	8	0	111	396.415	12	↓ MOL2 SDF SMILES Flexibase

28263624

Analogs

38255727

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Popular Name: methyl methyl

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Vendors

Bachem
- N-1880

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAN1-1-E	Calpain 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	120	0.35	Binding ≤ 10μM
CASP1-1-E	Caspase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	900	0.30	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1100	0.30	Binding ≤ 10μM
CATB-1-E	Cathepsin B (cluster #1 Of 6), Eukaryotic	Eukaryotes	300	0.33	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)	2.84	6.78	-19.28	2	8	0	111	396.415	12	↓ MOL2 SDF SMILES Flexibase

4141329

Analogs

4548177
5771006
31866889
36671307

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And 2 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.56	Binding ≤ 10μM
Q4U254-1-V	Human Rhinovirus A Protease (cluster #1 Of 3), Viral	Viruses	9700	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)	0.83	4.65	-12.84	0	6	0	85	206.157	1	↓ MOL2 SDF SMILES Flexibase

2944777

Analogs

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Vendors

Ark Pharm Building Blocks
- AK157213

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2800	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)	0.52	1.13	-14.44	1	6	0	87	280.305	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	-0.83	-44.48	0	6	-1	90	279.297	2	↓ MOL2 SDF SMILES Flexibase

14947206

Analogs

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	8110	0.31	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)	3.44	9.29	-9.44	0	4	0	52	302.333	1	↓ MOL2 SDF SMILES Flexibase

13676501

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	450	0.25	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.30	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)	2.84	7.7	-20.45	0	9	0	108	507.568	8	↓ MOL2 SDF SMILES Flexibase

2030689

Analogs

5851478

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	255	0.66	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)	0.45	4.53	-8.36	0	4	0	56	189.17	0	↓ MOL2 SDF SMILES Flexibase

13683126

Analogs

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Popular Name: DNC006290 DNC006290

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Vendors

Molport BB
- MolPort-005-939-114

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	261	0.58	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)	1.10	6.08	-8.17	0	4	0	56	215.208	2	↓ MOL2 SDF SMILES Flexibase

3928290

Analogs

25666883
25666889
3874335
3874334

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Popular Name: Ac-DEVD-CHO Ac-DEVD-CHO

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-1-E	Caspase-1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	190	0.27	Binding ≤ 10μM
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.29	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	87	0.28	Binding ≤ 10μM
CASP8-1-E	Caspase-8 (cluster #1 Of 1), Eukaryotic	Eukaryotes	130	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.51	-4.57	-187.16	4	15	-3	253	499.453	16	↓ MOL2 SDF SMILES Flexibase

3938684

Analogs

3977873
3977874
3977875
4245621

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Popular Name: Etoposide Etoposide

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.20	Binding ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	810	0.20	Binding ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	810	0.20	Binding ≤ 10μM
TOP1-1-E	DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
TOP2A-1-E	DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
TOP2B-1-E	DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.25	Functional ≤ 10μM
Z100733-1-O	CT26 (Colon Carcinoma Cells) (cluster #1 Of 1), Other	Other	200	0.22	Functional ≤ 10μM
Z100752-1-O	Renca (Renal Carcinoma Cells) (cluster #1 Of 1), Other	Other	2900	0.18	Functional ≤ 10μM
Z103203-1-O	A375 (cluster #1 Of 3), Other	Other	3920	0.18	Functional ≤ 10μM
Z103204-2-O	A427 (cluster #2 Of 4), Other	Other	130	0.23	Functional ≤ 10μM
Z103413-1-O	SW948 (cluster #1 Of 1), Other	Other	1300	0.20	Functional ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	5012	0.18	Functional ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	990	0.20	Functional ≤ 10μM
Z80008-1-O	5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other	Other	530	0.21	Functional ≤ 10μM
Z80025-1-O	ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	2150	0.19	Functional ≤ 10μM
Z80026-1-O	AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other	Other	360	0.21	Functional ≤ 10μM
Z80035-1-O	B16 (Melanoma Cells) (cluster #1 Of 7), Other	Other	9000	0.17	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	2	0.29	Functional ≤ 10μM
Z80064-1-O	CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other	Other	1200	0.20	Functional ≤ 10μM
Z80068-1-O	CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other	Other	100	0.23	Functional ≤ 10μM
Z80088-1-O	CHO (Ovarian Cells) (cluster #1 Of 4), Other	Other	350	0.22	Functional ≤ 10μM
Z80112-1-O	DAN-G (cluster #1 Of 2), Other	Other	380	0.21	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	5160	0.18	Functional ≤ 10μM
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	970	0.20	Functional ≤ 10μM
Z80164-1-O	HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other	Other	750	0.20	Functional ≤ 10μM
Z80166-1-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other	Other	6600	0.17	Functional ≤ 10μM
Z80179-1-O	J82 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other	Other	800	0.20	Functional ≤ 10μM
Z80186-9-O	K562 (Erythroleukemia Cells) (cluster #9 Of 11), Other	Other	522	0.21	Functional ≤ 10μM
Z80188-1-O	KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other	Other	567	0.21	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	834	0.20	Functional ≤ 10μM
Z80211-1-O	LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	2300	0.19	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	878	0.20	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	600	0.21	Functional ≤ 10μM
Z80284-3-O	MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other	Other	65	0.24	Functional ≤ 10μM
Z80285-1-O	MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other	Other	0	0.00	Functional ≤ 10μM
Z80288-1-O	MOVP-3 (cluster #1 Of 1), Other	Other	7550	0.17	Functional ≤ 10μM
Z80295-6-O	MT4 (Lymphocytes) (cluster #6 Of 8), Other	Other	1250	0.20	Functional ≤ 10μM
Z80322-2-O	NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other	Other	1500	0.19	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	50	0.24	Functional ≤ 10μM
Z80390-2-O	PC-3 (Prostate Carcinoma Cells) (cluster #2 Of 10), Other	Other	7800	0.17	Functional ≤ 10μM
Z80435-1-O	RT-112 (cluster #1 Of 1), Other	Other	220	0.22	Functional ≤ 10μM
Z80436-1-O	RT-4 (cluster #1 Of 1), Other	Other	1330	0.20	Functional ≤ 10μM
Z80473-1-O	SISO (cluster #1 Of 2), Other	Other	150	0.23	Functional ≤ 10μM
Z80475-1-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other	Other	300	0.22	Functional ≤ 10μM
Z80482-1-O	SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other	Other	5720	0.17	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	850	0.20	Functional ≤ 10μM
Z80490-3-O	SK-MES-1 (cluster #3 Of 4), Other	Other	2500	0.19	Functional ≤ 10μM
Z80491-2-O	SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other	Other	275	0.22	Functional ≤ 10μM
Z80493-2-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other	Other	4900	0.18	Functional ≤ 10μM
Z80546-1-O	TERT-RPE1 (Retinal Pigmented Epithelial Cells) (cluster #1 Of 1), Other	Other	90	0.23	Functional ≤ 10μM
Z80548-4-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other	Other	2160	0.19	Functional ≤ 10μM
Z80559-1-O	U251 (cluster #1 Of 3), Other	Other	500	0.21	Functional ≤ 10μM
Z80600-2-O	XF498 (Glioma Cells) (cluster #2 Of 2), Other	Other	3480	0.18	Functional ≤ 10μM
Z80601-1-O	XRS6 (cluster #1 Of 1), Other	Other	140	0.23	Functional ≤ 10μM
Z80604-1-O	YAPC (cluster #1 Of 2), Other	Other	1320	0.20	Functional ≤ 10μM
Z80608-1-O	ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other	Other	240	0.22	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	9980	0.17	Functional ≤ 10μM
Z80712-2-O	T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other	Other	160	0.23	Functional ≤ 10μM
Z80819-1-O	J774.2 (cluster #1 Of 1), Other	Other	3667	0.18	Functional ≤ 10μM
Z80846-1-O	F460pv8/eto Cell Line (cluster #1 Of 2), Other	Other	740	0.20	Functional ≤ 10μM
Z80852-1-O	A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other	Other	591	0.21	Functional ≤ 10μM
Z80866-1-O	GLC4 Cell Line (cluster #1 Of 1), Other	Other	820	0.20	Functional ≤ 10μM
Z80889-1-O	NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	1590	0.19	Functional ≤ 10μM
Z80896-1-O	NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other	Other	1192	0.20	Functional ≤ 10μM
Z80901-1-O	HaCaT (Keratinocytes) (cluster #1 Of 2), Other	Other	550	0.21	Functional ≤ 10μM
Z80928-1-O	HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other	Other	9500	0.17	Functional ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	4900	0.18	Functional ≤ 10μM
Z81024-1-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other	Other	90	0.23	Functional ≤ 10μM
Z81043-1-O	N592 (cluster #1 Of 2), Other	Other	500	0.21	Functional ≤ 10μM
Z81054-1-O	SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other	Other	3250	0.18	Functional ≤ 10μM
Z81065-1-O	IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	985	0.20	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	160	0.23	Functional ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other	Other	800	0.20	Functional ≤ 10μM
Z81126-1-O	KYSE-150 Cell Line (cluster #1 Of 1), Other	Other	700	0.21	Functional ≤ 10μM
Z81128-1-O	KYSE-520 Cell Line (cluster #1 Of 1), Other	Other	410	0.21	Functional ≤ 10μM
Z81130-1-O	KYSE-70 Cell Line (cluster #1 Of 1), Other	Other	790	0.20	Functional ≤ 10μM
Z81160-1-O	Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other	Other	180	0.22	Functional ≤ 10μM
Z81244-1-O	J774 (Macrophage Cells) (cluster #1 Of 1), Other	Other	577	0.21	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	8930	0.17	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	700	0.21	Functional ≤ 10μM
Z81280-1-O	NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other	Other	240	0.22	Functional ≤ 10μM
Z81284-1-O	NCI-H647 (cluster #1 Of 2), Other	Other	80	0.24	Functional ≤ 10μM
Z81335-2-O	HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other	Other	900	0.20	Functional ≤ 10μM
Z80156-1-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 4), Other	Other	300	0.22	ADME/T ≤ 10μM
Z80291-1-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other	Other	3930	0.18	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.70	-7.49	-18.52	3	13	0	160	588.562	5	↓ MOL2 SDF SMILES Flexibase

40414015

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1028	0.31	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1483	0.30	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)	2.17	7.7	-16.92	0	6	0	76	402.497	4	↓ MOL2 SDF SMILES Flexibase

40423157

Analogs

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Vendors

Toronto Research Chemicals
- M261225

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-2-E	Caspase-1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	4300	0.23	Binding ≤ 10μM
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1672	0.25	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	188	0.29	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1893	0.24	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	9.06	-19.03	0	8	0	116	480.571	5	↓ MOL2 SDF SMILES Flexibase

49878620

Analogs

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Vendors

Toronto Research Chemicals
- D432515

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-2-E	Caspase-1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5350	0.22	Binding ≤ 10μM
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1993	0.24	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	230	0.28	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5100	0.22	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	10.72	-20.91	0	7	0	107	519.435	4	↓ MOL2 SDF SMILES Flexibase

40423296

Analogs

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Vendors

Toronto Research Chemicals
- B285735

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP1-2-E	Caspase-1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	4575	0.24	Binding ≤ 10μM
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	1454	0.26	Binding ≤ 10μM
CASP6-1-E	Caspase-6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	151	0.31	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1625	0.26	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)	2.52	9.76	-16.68	0	7	0	107	450.545	4	↓ MOL2 SDF SMILES Flexibase

19800332

Analogs

22109359

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And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	430	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.65	5.75	-47.19	3	6	1	69	353.446	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	3.52	-18.21	2	6	0	68	352.438	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	4.31	-63.98	1	6	-1	71	351.43	6	↓ MOL2 SDF SMILES Flexibase

22916765

Analogs

31830150

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Popular Name: PAC 1 PAC 1

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	920	0.29	Binding ≤ 10μM
CASP7-1-E	Caspase-7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4500	0.26	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)	3.22	7.96	-43.98	3	6	1	69	393.511	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	8.03	-42.75	3	6	1	69	393.511	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	5.76	-13.9	2	6	0	68	392.503	8	↓ MOL2 SDF SMILES Flexibase

13863068

Analogs

36671307

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-2-E	Caspase-3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	250	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)	2.43	8.55	-14.22	0	6	0	85	282.255	3	↓ MOL2 SDF SMILES Flexibase

2944779

Analogs

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	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)	1.03	1.98	-13.8	1	6	0	87	294.332	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.49	0	-44.43	0	6	-1	90	293.324	2	↓ MOL2 SDF SMILES Flexibase

4311981

Analogs

4311982

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CASP3-1-E	Caspase-3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6117	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)	-1.86	-2.24	-109.7	1	7	-2	122	315.079	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = CASP3_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 'CASP3\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=CASP3_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "annotation.name": "CASP3_HUMAN"        

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