Protein profile

VK055_0087

protease II

Genome: KpATCC43816

Gene: AIK78715.1 Structure source: AlphaFold + ColabFold UniProt A0A060VSQ4

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Amino acids 675

Annotations 4

Features 24

PDB binders 4

Druggability 0.163

Overview

Basic information about this protein and its source genome.

Accession: VK055_0087
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK78715.1
Status: annotated
Amino acids: 675
Structure source: AlphaFold + ColabFold

3.4.21.83

GO:0008236 Catalysis of the hydrolysis of peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine). GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine). GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.022
Human E-value: 7.06e-48
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 42.127
DEG E-value: 2.67e-117
Localization: Unknown
ColabFold pLDDT: 96.62

Selected Druggability evidence

AlphaFold / UniProt model

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.163

Structure A0A060VSQ4

Pocket Pocket 46

P2Rank 0.678

Structure A0A060VSQ4

Pocket Pocket 1

ColabFold model

FPocket 0.187 · Pocket 1

P2Rank 0.683 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 113 / 4744 genomes with a hit

Normalized 0.024

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

3.4.21.83

Gene Ontology (GO)

GO:0008236 Catalysis of the hydrolysis of peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
GO:0004252 Catalysis of the hydrolysis of internal, alpha-peptide bonds in a polypeptide chain by a catalytic mechanism that involves a catalytic triad consisting of a serine nucleophile that is activated by a proton relay involving an acidic residue (e.g. aspartate or glutamate) and a basic residue (usually histidine).
GO:0006508 The hydrolysis of proteins into smaller polypeptides and/or amino acids by cleavage of their peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

24 records

Show feature table

Start	End	DB	Term	Name
351	661	FunFam	G3DSA:3.40.50.1820:FF:000005	Prolyl endopeptidase
435	453	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
435	453	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
595	617	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
595	617	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
461	485	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
461	485	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
489	508	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
489	508	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
519	539	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
519	539	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
577	592	PRINTS	PR00862	Prolyl oligopeptidase serine protease (S9A) signature
577	592	InterPro	IPR002470	Peptidase S9A, prolyl oligopeptidase
403	644	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
403	644	InterPro	IPR029058	Alpha/Beta hydrolase fold
61	394	Gene3D	G3DSA:2.130.10.120	-
10	662	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
10	662	InterPro	IPR029058	Alpha/Beta hydrolase fold
452	664	Pfam	PF00326	Prolyl oligopeptidase family
452	664	InterPro	IPR001375	Peptidase S9, prolyl oligopeptidase, catalytic domain
2	393	Pfam	PF02897	Prolyl oligopeptidase, N-terminal beta-propeller domain
2	393	InterPro	IPR023302	Peptidase S9A, N-terminal domain
1	396	SUPERFAMILY	SSF50993	Peptidase/esterase 'gauge' domain
3	663	PANTHER	PTHR11757	PROTEASE FAMILY S9A OLIGOPEPTIDASE

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

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Structural evidence

0 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A060VSQ4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0087	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	7.59	0.401
2	5.43	0.258
3	5.14	0.237
4	4.21	0.171
5	3.69	0.14

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	6.76	0.345
2	6.61	0.335
3	5.42	0.258
4	5.23	0.243
5	4.28	0.177

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

154 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
15P	3IUR	Q9X6R4	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
552	3DDU	P48147	389.8 Da LogP 2.81 TPSA 64.4	✓ Ro5	✓ Clean	`c1cc(ccc1COC2=NC(=C3C=C[C@H](N3C2=O)C(=O)N4CCCC…`
BKO	6JCI	A0A1X9T5X9	466.6 Da LogP 3.51 TPSA 70.1	✓ Ro5	✓ Clean	`c1ccc(cc1)/C=C/c2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4…`
SPM	7NE5	B3VI58	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`C(CCNCCCN)CNCCCN`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL189620	P48147	10.70	339.4 Da LogP 2.51 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1`
CHEMBL97152	P48147	9.68	473.5 Da LogP 4.32 TPSA 93.0	✓ Ro5	✓ Clean	`O=C(c1cc(-c2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1…`
CHEMBL95698	P48147	9.59	413.5 Da LogP 3.12 TPSA 79.8	✓ Ro5	✓ Clean	`O=C(c1ccsn1)C1CCCN1C(=O)C1CCCN1C(=O)OCc1ccccc1`
CHEMBL318284	P48147	9.55	517.6 Da LogP 4.37 TPSA 102.2	1 viol.	✓ Clean	`O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H…`
CHEMBL318630	P48147	9.47	529.6 Da LogP 4.58 TPSA 92.9	1 viol.	✓ Clean	`O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H…`
ZPR	P48147	9.40	330.4 Da LogP 1.98 TPSA 66.9	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=O`
CHEMBL302654	P48147	9.38	354.5 Da LogP 1.97 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2cccc…`
CHEMBL65284	P48147	9.35	368.5 Da LogP 2.36 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc…`
CHEMBL99305	P48147	9.35	469.6 Da LogP 3.19 TPSA 93.0	✓ Ro5	✓ Clean	`C[Si](C)(C)c1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC…`
CHEMBL291393	P48147	9.34	386.5 Da LogP 2.27 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)C[C@H]1CCc…`
CHEMBL22766	P48147	9.30	366.5 Da LogP 1.80 TPSA 66.9	✓ Ro5	✓ Clean	`O=CC1CSCN1C(=O)C1CSCN1C(=O)OCc1ccccc1`
CHEMBL63745	P48147	9.28	365.5 Da LogP 2.69 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)C[C@H]1CCc…`
CHEMBL2333024	P48147	9.14	319.2 Da LogP -0.16 TPSA 102.8	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL289651	P48147	9.01	314.4 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL65338	P48147	9.00	372.5 Da LogP 1.88 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2cccc…`
CHEMBL62580	P48147	8.92	351.5 Da LogP 2.30 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2cccc…`
CHEMBL4464623	P48147	8.89	319.2 Da LogP -0.16 TPSA 102.8	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL1086968	P48147	8.82	384.5 Da LogP 3.48 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C…`
CHEMBL217802	P48147	8.77	275.1 Da LogP 0.65 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(CCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1`
CHEMBL1243373	P48147	8.74	326.2 Da LogP 0.57 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccc2ccccc12`
CHEMBL2333023	P48147	8.74	277.1 Da LogP -1.19 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1`
CHEMBL217244	P48147	8.64	268.1 Da LogP -0.70 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCC1`
CHEMBL304644	P48147	8.64	376.5 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL387444	P48147	8.57	282.1 Da LogP -0.31 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)C1CCCCC1`
CHEMBL387050	P48147	8.55	288.1 Da LogP -0.35 TPSA 81.1	✓ Ro5	✓ Clean	`O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL1079410	P48147	8.52	301.3 Da LogP 1.82 TPSA 82.4	✓ Ro5	✓ Clean	`C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C#N`
CHEMBL476508	P48147	8.52	412.5 Da LogP 2.92 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O…`
CHEMBL65109	P48147	8.47	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL4451993	P48147	8.46	348.4 Da LogP 2.65 TPSA 57.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2`
CHEMBL476950	P48147	8.40	514.6 Da LogP 3.65 TPSA 85.7	1 viol.	✓ Clean	`O=C([C@@H]1CCc2c(S(=O)(=O)c3ccccc3)cc(OCc3cc(F)…`
CHEMBL66257	P48147	8.40	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL443836	P48147	8.36	345.0 Da LogP 0.73 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1c(Cl)cccc1Cl`
CHEMBL216410	P48147	8.35	242.1 Da LogP -1.24 TPSA 89.9	✓ Ro5	✓ Clean	`CC(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O`
CHEMBL2333025	P48147	8.30	277.1 Da LogP -1.19 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1`
CHEMBL308073	P48147	8.30	450.5 Da LogP 5.28 TPSA 40.6	1 viol.	✓ Clean	`O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCC(c1ccc…`
CHEMBL63045	P48147	8.27	340.5 Da LogP 2.80 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL2024671	P48147	8.22	339.4 Da LogP 2.51 TPSA 64.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CCCc1ccccc1`
CHEMBL273161	P48147	8.22	519.6 Da LogP 3.71 TPSA 97.7	1 viol.	✓ Clean	`O=C(C1=NOC(COCc2ccccc2)C1)[C@@H]1CCCN1C(=O)[C@@…`
CHEMBL66258	P48147	8.19	362.5 Da LogP 2.23 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1)N1CCSC1`
CHEMBL335796	P48147	8.15	376.5 Da LogP 3.59 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL477998	P48147	8.15	416.4 Da LogP 3.02 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)c(F)c2)c(=O)n2c1CC[C@H]2C(…`
CHEMBL385419	P48147	8.13	290.1 Da LogP -0.24 TPSA 81.1	✓ Ro5	✓ Clean	`CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)c1ccccc1`
CHEMBL100213	P48147	8.12	422.4 Da LogP 2.52 TPSA 116.7	✓ Ro5	✓ Clean	`N#Cc1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)…`
CHEMBL478199	P48147	8.10	432.9 Da LogP 3.53 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)c(Cl)c2)c(=O)n2c1CC[C@H]2C…`
CHEMBL64240	P48147	8.06	344.5 Da LogP 2.32 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCSC1`
CHEMBL139862	P48147	8.05	368.5 Da LogP 3.78 TPSA 40.6	✓ Ro5	✓ Clean	`CC1CCC(CC(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCCC2)CC1`
CHEMBL5723333	P48147	8.00	296.4 Da LogP 1.58 TPSA 66.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C=O`
CHEMBL62960	P48147	8.00	344.5 Da LogP 2.32 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1`
CHEMBL3233847	P48147	7.95	327.1 Da LogP -0.03 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12`
CHEMBL216376	P48147	7.89	256.1 Da LogP -0.90 TPSA 81.1	✓ Ro5	✓ Clean	`CC(C)C(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL422281	P48147	7.85	390.5 Da LogP 3.98 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1`
CHEMBL269822	P48147	7.80	385.5 Da LogP 2.91 TPSA 62.7	✓ Ro5	✓ Clean	`O=C(c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1OCc1cc…`
CHEMBL262241	P48147	7.77	326.4 Da LogP 2.40 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1Cc2ccccc2C1)N1CCCC1`
CHEMBL342718	P48147	7.77	441.0 Da LogP 4.38 TPSA 49.9	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1…`
CHEMBL515786	P48147	7.77	389.9 Da LogP 3.36 TPSA 54.3	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(NCc3ccc(F)cc3)c(=O)n21)N…`
CHEMBL478844	P48147	7.75	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)c(F)c3)c(=O)n21)N1…`
CHEMBL1079579	P48147	7.70	287.3 Da LogP 1.43 TPSA 82.4	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1`
CHEMBL5282548	P48147	7.70	290.3 Da LogP 1.10 TPSA 75.7	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)CNC(=O)OCc1ccccc1`
CHEMBL138674	P48147	7.68	477.6 Da LogP 4.05 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)O…`
CHEMBL478843	P48147	7.66	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3cc(F)cc(F)c3)c(=O)n21)N1…`
CHEMBL516746	P48147	7.66	416.4 Da LogP 3.02 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2cc(F)cc(F)c2)c(=O)n2c1CC[C@H]2C(…`
CHEMBL518279	P48147	7.66	356.4 Da LogP 2.68 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)cc3)c(=O)n21)N1CCC…`
CHEMBL63133	P48147	7.62	376.5 Da LogP 2.62 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCS…`
CHEMBL217753	P48147	7.60	276.1 Da LogP -0.58 TPSA 89.9	✓ Ro5	✓ Clean	`O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1`
CHEMBL423002	P48147	7.60	356.5 Da LogP 2.71 TPSA 57.7	✓ Ro5	✓ Clean	`CC(=O)CCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1`
CHEMBL1173095	P48147	7.58	344.4 Da LogP 2.37 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
CHEMBL312332	P48147	7.57	340.5 Da LogP 3.01 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C2CCC(C2)N1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL476949	P48147	7.55	449.3 Da LogP 4.05 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(Cl)c(Cl)c2)c(=O)n2c1CC[C@H]2…`
CHEMBL477776	P48147	7.55	448.4 Da LogP 3.76 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(C(F)(F)F)cc2)c(=O)n2c1CC[C@H…`
CHEMBL478446	P48147	7.52	407.3 Da LogP 3.84 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3cccc(Cl)c3)c(=O)n21)…`
CHEMBL477338	P48147	7.51	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(F)cc3F)c(=O)n21)N1CC…`
CHEMBL311364	P48147	7.50	268.4 Da LogP 2.01 TPSA 49.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCCC1`
CHEMBL478610	P48147	7.47	441.7 Da LogP 4.50 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(Cl)c(Cl)c3)c(=O)…`
CHEMBL515168	P48147	7.47	406.4 Da LogP 3.56 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3ccc(C(F)(F)F)cc3)c(=O)n2…`
CHEMBL79002	P48147	7.47	368.5 Da LogP 3.79 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCc1ccccc1…`
CHEMBL136325	P48147	7.44	463.6 Da LogP 3.66 TPSA 79.0	✓ Ro5	✓ Clean	`O=C(NCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCCC1)OC…`
CHEMBL303066	P48147	7.44	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CCC1Cc2ccccc2C1)N1CCCC1`
CHEMBL99237	P48147	7.44	397.4 Da LogP 2.65 TPSA 93.0	✓ Ro5	✓ Clean	`O=C(c1ccon1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)O…`
CHEMBL63994	P48147	7.42	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCC…`
CHEMBL209940	P48147	7.40	358.8 Da LogP 2.23 TPSA 89.2	✓ Ro5	✓ Clean	`N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N…`
CHEMBL478609	P48147	7.40	390.8 Da LogP 3.33 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)cc3)c(=O)n21)N…`
CHEMBL63537	P48147	7.40	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCSC1`
CHEMBL516744	P48147	7.37	425.3 Da LogP 3.98 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(Cl)c3)c(=O)n…`
CHEMBL292302	P48147	7.32	340.5 Da LogP 2.80 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCCC1`
CHEMBL476943	P48147	7.32	414.9 Da LogP 3.39 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(Cl)cc2)c(=O)n2c1CC[C@H]2C(=O…`
CHEMBL78935	P48147	7.30	354.5 Da LogP 3.40 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1`
CHEMBL217754	P48147	7.28	228.1 Da LogP -1.53 TPSA 81.1	✓ Ro5	✓ Clean	`CC(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O`
CHEMBL477775	P48147	7.28	398.4 Da LogP 2.88 TPSA 68.6	✓ Ro5	✓ Clean	`CC(=O)c1cc(OCc2ccc(F)cc2)c(=O)n2c1CC[C@H]2C(=O)…`
CHEMBL341749	P48147	7.26	443.6 Da LogP 3.65 TPSA 79.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O…`
CHEMBL514397	P48147	7.26	408.8 Da LogP 3.47 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2c(Cl)cc(OCc3ccc(F)c(F)c3)c(=O)n2…`
CHEMBL2333022	P48147	7.24	403.2 Da LogP 1.71 TPSA 102.8	✓ Ro5	✓ Clean	`O=C(N[C@@H](C(=O)N1CCC[C@H]1B(O)O)c1ccccc1)c1cc…`
CHEMBL416866	P48147	7.22	372.5 Da LogP 3.10 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)CCCC1Cc2ccccc2C1)N1CCCC1`
CHEMBL477337	P48147	7.22	394.5 Da LogP 3.83 TPSA 51.5	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(COc2ccc3n(c2=O)[C@H](C(=O)N2CCCC2…`
CHEMBL2159745	P48147	7.19	333.4 Da LogP 2.74 TPSA 73.2	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)c1ccccc1C(=O)NCc1ccccc1`
CHEMBL514385	P48147	7.19	374.4 Da LogP 2.82 TPSA 51.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCc2ccc(OCc3cc(F)ccc3F)c(=O)n21)N1CC…`
CHEMBL65373	P48147	7.16	324.4 Da LogP 2.63 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)CC1=Cc2ccccc2C1)N1CCCC1`
CHEMBL67279	P48147	7.14	214.1 Da LogP -1.03 TPSA 86.8	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O`
CHEMBL23089	P48147	7.07	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
CHEMBL2332622	P48147	7.02	355.2 Da LogP 0.75 TPSA 102.8	✓ Ro5	✓ Clean	`CC[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1B…`
CHEMBL217056	P48147	7.00	297.1 Da LogP -2.27 TPSA 110.2	✓ Ro5	✓ Clean	`CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)C1CCC(=O)N1`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC13837024	1.000	390.5 Da LogP 3.98 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1`
ZINC14171801	1.000	441.0 Da LogP 4.38 TPSA 49.9	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)N…`
ZINC14171803	1.000	441.0 Da LogP 4.38 TPSA 49.9	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1…`
ZINC1532734	1.000	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCNCCCCNCCCN`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC213066754	1.000	390.5 Da LogP 3.98 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1Cc2ccccc2CN1C(=O)CCCCc1ccccc1)N1CCCC1`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3803443	1.000	330.4 Da LogP 1.98 TPSA 66.9	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC3825778	1.000	384.5 Da LogP 3.48 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C…`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC27564039	0.867	202.3 Da LogP -0.36 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCNCCCN`
ZINC13377742	0.857	230.4 Da LogP 0.42 TPSA 76.1	✓ Ro5	✓ Clean	`NCCCCNCCCCNCCCCN`
ZINC16124510	0.814	233.3 Da LogP 1.99 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC2527696	0.814	233.3 Da LogP 1.99 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC1598087	0.800	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC14808384	0.773	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC2577451	0.773	247.3 Da LogP 2.38 TPSA 46.6	✓ Ro5	✓ Clean	`O=C[C@H]1CCCCN1C(=O)OCc1ccccc1`
ZINC1576171	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccc…`
ZINC1576172	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCc1cccc…`
ZINC1576173	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1cccc…`
ZINC1576174	0.761	346.4 Da LogP 1.86 TPSA 87.2	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC13737609	0.741	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
ZINC1492691	0.741	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CSCN1C(=O)C[C@H]1CCc2ccccc2C1)N1CCCC1`
ZINC224560733	0.741	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCCC1`
ZINC3777746	0.741	358.5 Da LogP 2.71 TPSA 40.6	✓ Ro5	✓ Clean	`O=C([C@@H]1CSCN1C(=O)C[C@@H]1CCc2ccccc2C1)N1CCC…`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC331767926	0.725	302.4 Da LogP 1.40 TPSA 60.9	✓ Ro5	✓ Clean	`CC(C)(O)[C@@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O`
ZINC331767927	0.725	302.4 Da LogP 1.40 TPSA 60.9	✓ Ro5	✓ Clean	`CC(C)(O)[C@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O`
ZINC11622	0.723	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
ZINC57064	0.723	302.4 Da LogP 2.41 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCC1`
ZINC43763716	0.714	360.4 Da LogP 1.95 TPSA 76.2	✓ Ro5	✓ Clean	`COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1cc…`
ZINC105333	0.711	249.3 Da LogP 1.87 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC130672	0.711	249.3 Da LogP 1.87 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC11620	0.708	316.4 Da LogP 2.80 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1`
ZINC3803447	0.708	316.4 Da LogP 2.80 TPSA 49.9	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CCCCC1`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC399373	0.696	248.3 Da LogP 1.27 TPSA 72.6	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1`
ZINC399374	0.696	248.3 Da LogP 1.27 TPSA 72.6	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1`
ZINC5043107	0.695	343.9 Da LogP 4.39 TPSA 29.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCCCC(=O)N1CCc2ccccc2C1`
ZINC96270298	0.695	308.3 Da LogP 1.48 TPSA 86.1	✓ Ro5	✓ Clean	`N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12`
ZINC151750845	0.691	351.4 Da LogP 2.08 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(C[C@@H]1CCCN1C(=O)CNC(=O)c1cccnc1)c1ccccc1`
ZINC151750919	0.691	351.4 Da LogP 2.08 TPSA 79.4	✓ Ro5	✓ Clean	`O=C(C[C@H]1CCCN1C(=O)CNC(=O)c1cccnc1)c1ccccc1`
ZINC238071356	0.689	250.3 Da LogP -0.08 TPSA 79.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1C(=O)Cn1ccccc1=O`
ZINC7734938	0.689	274.4 Da LogP 2.03 TPSA 42.3	✓ Ro5	✓ Clean	`O=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@@H]21`
ZINC7734941	0.689	274.4 Da LogP 2.03 TPSA 42.3	✓ Ro5	✓ Clean	`O=C(Cn1ccccc1=O)N1CCC[C@H]2CCCC[C@H]21`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.