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)	2.05	3.08	-19.72	3	8	0	116	438.477	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.05	4.28	-67.93	2	8	-1	119	437.469	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	2.73	-64.61	2	8	-1	122	437.469	6	↓ MOL2 SDF SMILES Flexibase

Note Type	Comments	Provided By
PUBCHEM_PATENT_ID	EP0960098A1; WO1998034918A1	IBM Patent Data

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA17-2-E	ADAM17 (cluster #2 Of 2), Eukaryotic	Eukaryotes	11	0.37	Binding ≤ 10μM
MMP1-1-E	Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1100	0.28	Binding ≤ 10μM
MMP13-3-E	Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic	Eukaryotes	7	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA17_RAT	Q9Z1K9	ADAM17, Rat	11	0.37	Binding ≤ 1μM
MMP13_HUMAN	P45452	Matrix Metalloproteinase 13, Human	6.5	0.38	Binding ≤ 1μM
MMP13_BOVIN	O77656	Matrix Metalloproteinase 13, Bovin	6.5	0.38	Binding ≤ 1μM
ADA17_RAT	Q9Z1K9	ADAM17, Rat	11	0.37	Binding ≤ 10μM
MMP13_HUMAN	P45452	Matrix Metalloproteinase 13, Human	6.5	0.38	Binding ≤ 10μM
MMP13_BOVIN	O77656	Matrix Metalloproteinase 13, Bovin	6.5	0.38	Binding ≤ 10μM
MMP1_HUMAN	P03956	Matrix Metalloproteinase-1, Human	1100	0.28	Binding ≤ 10μM

Description	Species
Activation of Matrix Metalloproteinases	Homo sapiens (MMP1_HUMAN)
Assembly of collagen fibrils and other multimeric structures	Homo sapiens (MMP13_HUMAN)
Basigin interactions	Homo sapiens (MMP1_HUMAN)
Collagen degradation	Homo sapiens (MMP1_HUMAN)
Degradation of the extracellular matrix	Homo sapiens (MMP1_HUMAN)
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l	Homo sapiens (MMP1_HUMAN)