Protein profile

KP13_02722

Agmatinase

Genome: KpKP13

Gene: speB AHE42710.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H2T8

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Amino acids 306

Annotations 5

Features 19

PDB binders 12

Druggability 0.676

Overview

Basic information about this protein and its source genome.

Accession: KP13_02722
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: speB AHE42710.1
Status: annotated
Amino acids: 306
Structure source: AlphaFold + ColabFold

GO:0009446 The chemical reactions and pathways resulting in the formation of putrescine, 1,4-diaminobutane; putrescine can be synthesized from arginine or ornithine and is the metabolic precursor of spermidine and spermine. GO:0016813 Catalysis of the hydrolysis of any non-peptide carbon-nitrogen bond in a linear amidine, a compound of the form R-C(=NH)-NH2. GO:0030145 Binding to a manganese ion (Mn). GO:0046872 Binding to a metal ion. GO:0008783 Catalysis of the reaction: agmatine + H2O = putrescine + urea.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 41.096
Human E-value: 1.14e-63
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 51.311
DEG E-value: 3.2e-89
Localization: Cytoplasmic
ColabFold pLDDT: 98.3

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 0.676

Structure A0A0H3H2T8

Pocket Pocket 7

P2Rank 0.466

Structure A0A0H3H2T8

Pocket Pocket 1

ColabFold model

FPocket 0.637 · Pocket 2

P2Rank 0.546 · 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.

5 GO

Gene Ontology (GO)

GO:0009446 The chemical reactions and pathways resulting in the formation of putrescine, 1,4-diaminobutane; putrescine can be synthesized from arginine or ornithine and is the metabolic precursor of spermidine and spermine.
GO:0016813 Catalysis of the hydrolysis of any non-peptide carbon-nitrogen bond in a linear amidine, a compound of the form R-C(=NH)-NH2.
GO:0030145 Binding to a manganese ion (Mn).
GO:0046872 Binding to a metal ion.
GO:0008783 Catalysis of the reaction: agmatine + H2O = putrescine + urea.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
22	299	NCBIfam	TIGR01230	agmatinase
22	299	InterPro	IPR005925	Agmatinase-related
13	301	SUPERFAMILY	SSF52768	Arginase/deacetylase
13	301	InterPro	IPR023696	Ureohydrolase domain superfamily
3	304	FunFam	G3DSA:3.40.800.10:FF:000001	Agmatinase
1	304	Hamap	MF_01418	Agmatinase [speB].
1	304	InterPro	IPR023694	Agmatinase
34	296	Pfam	PF00491	Arginase family
34	296	InterPro	IPR006035	Ureohydrolase
19	284	CDD	cd11592	Agmatinase_PAH
19	302	PANTHER	PTHR11358	ARGINASE/AGMATINASE
19	302	InterPro	IPR006035	Ureohydrolase
228	249	ProSitePatterns	PS01053	Arginase family signature.
228	249	InterPro	IPR020855	Ureohydrolase, manganese-binding site
4	305	Gene3D	G3DSA:3.40.800.10	Ureohydrolase domain
21	306	ProSiteProfiles	PS51409	Arginase family profile.
21	306	InterPro	IPR006035	Ureohydrolase
13	304	PIRSF	PIRSF036979	Arginase
13	304	InterPro	IPR006035	Ureohydrolase

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_A0A0H3H2T8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02722	ColabFold	—	—	full sequence	—	Loaded

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

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
7				0.676
3				0.324

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				7.89	0.419
2				1.53	0.023

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
2				0.637
7				0.618
1				0.205

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				8.5	0.454
2				0.98	0.005

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.

162 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
16D	3NIP	Q9I6K2	116.2 Da LogP 0.46 TPSA 52.0	✓ Ro5	✓ Clean	`C(CCCN)CCN`
1EC	4IE2	P78540	250.1 Da LogP -1.37 TPSA 144.2	1 viol.	✓ Clean	`[B-](CCCC[C@@](CCCO)(C(=O)O)N)(O)(O)O`
1EE	4IE3	P78540	319.2 Da LogP -1.30 TPSA 147.5	1 viol.	✓ Clean	`[B-](CCCC[C@@](CCN1CCC(CC1)O)(C(=O)O)N)(O)(O)O`
38I	4IXU	P78540	460.2 Da LogP 2.60 TPSA 127.3	✓ Ro5	✓ Clean	`[B-](CCCC[C@@](C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(c(…`
BEN	4I06	P78540	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
HDQ	6Q39	P78540	330.2 Da LogP -1.46 TPSA 139.3	1 viol.	✓ Clean	`[B-](CCC[C@H]1CN(C[C@]1(C(=O)O)N)C[C@@H]2CCCCN2…`
HE8	6Q37	P78540	233.1 Da LogP -2.32 TPSA 136.0	1 viol.	✓ Clean	`[B-](CCC[C@H]1CNC[C@]1(C(=O)O)N)(O)(O)O`
ORN	6VSU	P46637	132.2 Da LogP -0.86 TPSA 89.3	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CN`
S2C	1PQ3	P78540	210.0 Da LogP -1.95 TPSA 124.0	✓ Ro5	✓ Clean	`[B-](CCSC[C@@H](C(=O)O)N)(O)(O)O`
X7A	4HZE	P78540	303.2 Da LogP -0.27 TPSA 127.3	✓ Ro5	✓ Clean	`[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)N)(O)(O)O`
X8A	4I06	P78540	317.2 Da LogP -0.01 TPSA 113.3	✓ Ro5	✓ Clean	`[B-](CCCC[C@@](CCN1CCCCC1)(C(=O)O)NC)(O)(O)O`
XA1	4IXV	P78540	399.7 Da LogP 1.42 TPSA 127.3	✓ Ro5	✓ Clean	`[B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(cc2)Cl)(C(=O)O)…`

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
CHEMBL4764455	P78540	10.00	338.2 Da LogP -3.25 TPSA 179.2	1 viol.	✓ Clean	`NCCNS(=O)(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL4745275	P78540	8.40	244.1 Da LogP -0.84 TPSA 115.8	✓ Ro5	✓ Clean	`N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL1812661	P78540	8.07	175.0 Da LogP -0.96 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@@H](CCCCB(O)O)C(=O)O`
CHEMBL5723327	P78540	8.07	211.5 Da LogP -0.54 TPSA 103.8	✓ Ro5	✓ Clean	`Cl.N[C@@H](CCCCB(O)O)C(=O)O`
CHEMBL4749355	P78540	8.00	244.1 Da LogP -0.97 TPSA 101.8	✓ Ro5	✓ Clean	`CN[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL5807059	P78540	8.00	244.1 Da LogP -0.97 TPSA 101.8	✓ Ro5	✓ Clean	`CN[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL4757930	P78540	7.82	357.3 Da LogP -0.31 TPSA 144.9	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C…`
CHEMBL4752307	P78540	7.70	230.1 Da LogP -1.23 TPSA 115.8	✓ Ro5	✓ Clean	`N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL4752391	P78540	7.68	329.2 Da LogP -0.94 TPSA 144.9	1 viol.	✓ Clean	`CC[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)…`
CHEMBL4753285	P78540	7.68	357.3 Da LogP -0.31 TPSA 144.9	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)…`
CHEMBL2418831	P78540	7.64	443.2 Da LogP 3.16 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)c(…`
CHEMBL4750174	P78540	7.62	357.3 Da LogP -0.31 TPSA 144.9	1 viol.	✓ Clean	`CC(C)(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)…`
CHEMBL4778086	P78540	7.62	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)N[C@H]1CCN[C@@](CCCCB(O)O)(C(…`
CHEMBL2418830	P78540	7.52	408.7 Da LogP 2.51 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(Cl)cc1`
CHEMBL4244287	P78540	7.52	193.0 Da LogP -1.40 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@@H](CSCCB(O)O)C(=O)O`
CHEMBL2418991	P78540	7.48	410.3 Da LogP 2.13 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccc(F)c(F…`
CHEMBL2418829	P78540	7.33	374.3 Da LogP 1.85 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2Cc1ccccc1`
CHEMBL2418998	P78540	7.30	445.2 Da LogP 3.06 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(Cl)cc2Cl)CC1`
NNH	P78540	7.29	176.2 Da LogP -1.71 TPSA 131.5	1 viol.	✓ Clean	`[H]/N=C(/NCC[C@@H](C(=O)O)N)\NO`
CHEMBL2326090	P78540	7.17	300.2 Da LogP 0.55 TPSA 93.0	✓ Ro5	✓ Clean	`CN[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O`
CHEMBL2418999	P78540	7.16	444.3 Da LogP 2.78 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(CCCc2ccc(C(F)(F)F)cc…`
CHEMBL2418828	P78540	7.07	284.2 Da LogP -0.06 TPSA 115.8	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CC2CCC(C1)N2`
CHEMBL539140	P78540	7.05	162.0 Da LogP 0.80 TPSA 40.5	✓ Ro5	✓ Clean	`OB(O)/C=C/Cc1ccccc1`
CHEMBL4793482	P78540	7.00	312.2 Da LogP 0.53 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@]1(C(=O)O)C[C@H](CCB(O)O)CC[C@H]1CN1CCCCC1`
CHEMBL5171566	P78540	7.00	357.3 Da LogP -0.46 TPSA 158.9	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[…`
CHEMBL5853762	P78540	6.82	258.1 Da LogP -0.62 TPSA 93.0	✓ Ro5	✓ Clean	`CN(C)[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL2326087	P78540	6.72	260.1 Da LogP -0.20 TPSA 115.8	✓ Ro5	✓ Clean	`CC(C)NCC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL5955172	P78540	6.72	273.1 Da LogP -1.64 TPSA 127.8	1 viol.	✓ Clean	`NCCN[C@H]1CN[C@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL5170454	P78540	6.70	375.3 Da LogP -0.76 TPSA 158.9	1 viol.	✓ Clean	`CSCC[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C@…`
CHEMBL5192755	P78540	6.70	343.2 Da LogP -0.85 TPSA 158.9	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)NC[C@@H]1CC[C@@H](CCB(O)O)C[C…`
CHEMBL6012295	P78540	6.70	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC(C)(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(…`
CHEMBL2418993	P78540	6.64	328.3 Da LogP 1.17 TPSA 107.0	✓ Ro5	✓ Clean	`CC(C)CCN1CCC(C(N)(CCCCB(O)O)C(=O)O)CC1`
CHEMBL2418994	P78540	6.64	348.3 Da LogP 1.32 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccccc2)CC1`
CHEMBL6014233	P78540	6.64	317.2 Da LogP -2.75 TPSA 165.1	1 viol.	✓ Clean	`N[C@@H](CO)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)…`
CHEMBL2418995	P78540	6.62	382.7 Da LogP 1.98 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2)CC1`
CHEMBL5921659	P78540	6.58	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC[C@H](C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O…`
CHEMBL2326085	P78540	6.57	274.2 Da LogP 0.14 TPSA 107.0	✓ Ro5	✓ Clean	`CCN(CC)CC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL5774581	P78540	6.55	311.2 Da LogP -0.61 TPSA 113.7	✓ Ro5	✓ Clean	`CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@]2(CCCCB(O)OC2=O…`
CHEMBL2418996	P78540	6.54	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1`
CHEMBL5275544	P78540	6.54	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)c(Cl)c…`
CHEMBL4218271	P78540	6.53	287.1 Da LogP -2.17 TPSA 150.1	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)…`
CHEMBL5276302	P78540	6.53	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1`
CHEMBL5723330	P78540	6.53	360.0 Da LogP -1.33 TPSA 150.1	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)…`
CHEMBL2326095	P78540	6.51	272.2 Da LogP -0.10 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1CCCC1)C(=O)O`
CHEMBL5741687	P78540	6.51	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(…`
CHEMBL5871359	P78540	6.51	315.2 Da LogP -1.33 TPSA 144.9	1 viol.	✓ Clean	`CC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O…`
CHEMBL2326086	P78540	6.50	274.2 Da LogP 0.14 TPSA 107.0	✓ Ro5	✓ Clean	`CCCN(C)CC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL2418997	P78540	6.48	431.2 Da LogP 2.67 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCN(CCc2ccc(Cl)cc2Cl)CC1`
CHEMBL4746323	P78540	6.48	329.2 Da LogP -1.09 TPSA 144.9	1 viol.	✓ Clean	`CC(C)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=…`
CHEMBL2326097	P78540	6.47	316.2 Da LogP -0.09 TPSA 116.3	✓ Ro5	✓ Clean	`COC[C@@H]1CCCN1CC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL5887697	P78540	6.42	331.2 Da LogP -2.10 TPSA 154.1	1 viol.	✓ Clean	`COC[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)…`
CHEMBL2326084	P78540	6.41	290.2 Da LogP -0.88 TPSA 127.3	✓ Ro5	✓ Clean	`CCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O`
CHEMBL2326093	P78540	6.38	302.2 Da LogP -0.74 TPSA 127.3	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O`
CHEMBL4749434	P78540	6.30	301.2 Da LogP -1.78 TPSA 150.1	✓ Ro5	✓ Clean	`C[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O…`
CHEMBL4750602	P78540	6.30	367.2 Da LogP -1.84 TPSA 178.8	1 viol.	✓ Clean	`C[C@@H]1N(C(=O)[C@@H](N)Cc2c[nH]cn2)C[C@@H](CCB…`
CHEMBL4755855	P78540	6.30	287.1 Da LogP -2.17 TPSA 150.1	✓ Ro5	✓ Clean	`C[C@@H]1N(C(=O)CN)C[C@@H](CCB(O)O)C[C@]1(N)C(=O…`
CHEMBL2326089	P78540	6.29	286.2 Da LogP 0.29 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O`
CHEMBL4743587	P78540	6.28	345.2 Da LogP -1.97 TPSA 165.1	1 viol.	✓ Clean	`CC(C)(O)[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(…`
CHEMBL2326099	P78540	6.26	320.2 Da LogP 0.82 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1Cc2ccccc2C1)C(=O)O`
CHEMBL5963400	P78540	6.25	301.2 Da LogP -1.72 TPSA 144.9	1 viol.	✓ Clean	`C[C@H](N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)…`
CHEMBL2326096	P78540	6.22	302.2 Da LogP -0.88 TPSA 127.3	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(CCN1CC[C@@H](CO)C1)C(=O)O`
CHEMBL2348486	P78540	6.21	272.2 Da LogP -0.10 TPSA 107.0	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(CCN1CCCC1)C(=O)O`
CHEMBL4440992	P78540	6.20	215.1 Da LogP -0.18 TPSA 103.8	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CCC[C@@H]1CCCB(O)O`
CHEMBL4553794	P78540	6.20	216.0 Da LogP -1.76 TPSA 115.8	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O`
CHEMBL4573202	P78540	6.20	310.2 Da LogP -1.11 TPSA 124.8	✓ Ro5	✓ Clean	`Cn1ccnc1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL5741116	P78540	6.20	296.1 Da LogP -1.12 TPSA 135.7	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(Cc2c[nH]cn2)C[C@@H]1CCCB(O)O`
CHEMBL5743998	P78540	6.20	313.2 Da LogP -1.77 TPSA 136.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)C2CCCN2)C[C@@H]1CCCB(O)O`
CHEMBL5748082	P78540	6.20	368.6 Da LogP 0.38 TPSA 124.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)Cc2ccc(Cl)cc2)C[C@@H]1CC…`
CHEMBL5751054	P78540	6.20	313.2 Da LogP -1.05 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2CCCNC2)C[C@@H]1CCCB(O)O`
CHEMBL5813246	P78540	6.20	287.1 Da LogP -2.11 TPSA 144.9	1 viol.	✓ Clean	`NCC(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1`
CHEMBL5819053	P78540	6.20	338.1 Da LogP -0.07 TPSA 124.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)c2ccc(F)cc2)C[C@@H]1CCCB…`
CHEMBL5836988	P78540	6.20	353.2 Da LogP 0.32 TPSA 136.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(F)cc2)C[C@@H]1CCC…`
CHEMBL5863488	P78540	6.20	315.2 Da LogP -0.70 TPSA 110.3	✓ Ro5	✓ Clean	`CCN(CC)CCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL5869739	P78540	6.20	368.7 Da LogP 1.24 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CCCc2ccc(Cl)cc2)C[C@@H]1CCCB(…`
CHEMBL5875670	P78540	6.20	230.1 Da LogP -1.50 TPSA 101.8	✓ Ro5	✓ Clean	`CN[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O`
CHEMBL5890073	P78540	6.20	246.1 Da LogP -0.45 TPSA 122.0	✓ Ro5	✓ Clean	`CC(OO)[C@]1(N)C[C@@H](N)C[C@@H]1CCCB(O)O`
CHEMBL5902643	P78540	6.20	350.2 Da LogP -0.20 TPSA 133.3	✓ Ro5	✓ Clean	`COc1ccc(C(=O)N2C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C…`
CHEMBL5929479	P78540	6.20	375.2 Da LogP -0.81 TPSA 136.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)C2Cc3ccccc3CN2)C[C@@H]1C…`
CHEMBL5929671	P78540	6.20	369.6 Da LogP 0.84 TPSA 136.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C(=O)Nc2ccc(Cl)cc2)C[C@@H]1CC…`
CHEMBL5936717	P78540	6.20	299.2 Da LogP -1.29 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C2CCCNC2)C[C@@H]1CCCB(O)O`
CHEMBL5956917	P78540	6.20	327.2 Da LogP -0.56 TPSA 110.3	✓ Ro5	✓ Clean	`CN1CCCCC1CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL6009962	P78540	6.20	327.2 Da LogP -0.56 TPSA 110.3	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CCN2CCCCC2)C[C@@H]1CCCB(O)O`
CHEMBL6012461	P78540	6.20	357.2 Da LogP 0.70 TPSA 119.9	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(Cc2ccnc3ccccc23)C[C@@H]1CCCB(…`
CHEMBL6035831	P78540	6.20	293.1 Da LogP -0.45 TPSA 119.9	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(c2cccnc2)C[C@@H]1CCCB(O)O`
CHEMBL6039146	P78540	6.20	299.2 Da LogP -1.29 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C2CCNCC2)C[C@@H]1CCCB(O)O`
CHEMBL6057874	P78540	6.20	230.1 Da LogP -1.37 TPSA 115.8	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CCNC[C@@H]1CCCB(O)O`
CHEMBL6058456	P78540	6.20	299.2 Da LogP -1.29 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2CCCN2)C[C@@H]1CCCB(O)O`
CHEMBL2418992	P78540	6.19	258.1 Da LogP -0.59 TPSA 115.8	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(C(=O)O)C1CCNCC1`
CHEMBL5990198	P78540	6.17	343.2 Da LogP -0.70 TPSA 144.9	1 viol.	✓ Clean	`CC(C)[C@](C)(N)C(=O)N[C@H]1CN[C@@](CCCCB(O)O)(C…`
CHEMBL5822048	P78540	6.07	327.2 Da LogP -1.32 TPSA 130.9	1 viol.	✓ Clean	`O=C(N[C@H]1CN[C@@](CCCCB(O)O)(C(=O)O)C1)[C@@H]1…`
CHEMBL2348488	P78540	6.03	274.2 Da LogP 0.14 TPSA 107.0	✓ Ro5	✓ Clean	`CCN(CC)CCC(N)(CCCCB(O)O)C(=O)O`
CHEMBL2348487	P78540	6.01	302.2 Da LogP -0.74 TPSA 127.3	✓ Ro5	✓ Clean	`NC(CCCCB(O)O)(CCN1CCC(O)CC1)C(=O)O`
CHEMBL5744965	P78540	6.00	349.2 Da LogP -0.26 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CCNCc2ccccc2)C[C@@H]1CCCB(O)O`
CHEMBL5749833	P78540	6.00	395.7 Da LogP 0.32 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2Cc3cc(Cl)ccc3CN2)C[C@@H]1C…`
CHEMBL5801265	P78540	6.00	349.2 Da LogP -0.48 TPSA 133.0	✓ Ro5	✓ Clean	`NC(Cc1ccccc1)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)…`
CHEMBL5806072	P78540	6.00	334.2 Da LogP 0.59 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CCCc2ccccc2)C[C@@H]1CCCB(O)O`
CHEMBL5837269	P78540	6.00	395.7 Da LogP 0.32 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2Cc3ccc(Cl)cc3CN2)C[C@@H]1C…`
CHEMBL5847950	P78540	6.00	313.2 Da LogP -0.90 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(CC2CCCCN2)C[C@@H]1CCCB(O)O`
CHEMBL5850215	P78540	6.00	259.1 Da LogP -2.09 TPSA 133.0	✓ Ro5	✓ Clean	`NCCN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1`
CHEMBL5899394	P78540	6.00	361.3 Da LogP -0.33 TPSA 119.1	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)CN(C[C@@H]2Cc3ccccc3CN2)C[C@@H]1…`

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
ZINC1685531	1.000	200.4 Da LogP 2.80 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCN`
ZINC34273707	1.000	256.5 Da LogP 4.37 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCCCN`
ZINC5178646	1.000	228.4 Da LogP 3.59 TPSA 52.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCN`
ZINC203700186	0.810	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2Cl)…`
ZINC203700193	0.810	417.1 Da LogP 2.63 TPSA 107.0	✓ Ro5	✓ Clean	`N[C@](CCCCB(O)O)(C(=O)O)C1CCN(Cc2ccc(Cl)cc2Cl)C…`
ZINC3055005	0.750	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O`
ZINC3055007	0.750	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC3055010	0.750	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1555366	0.714	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC1555367	0.714	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1555369	0.714	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1720127	0.714	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC1720128	0.714	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1720130	0.714	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC5113207	0.667	217.3 Da LogP -0.10 TPSA 101.4	✓ Ro5	✓ Clean	`NCCCCNCCCC[C@H](N)C(=O)O`
ZINC27644247	0.618	230.3 Da LogP 0.09 TPSA 111.2	✓ Ro5	✓ Clean	`CCCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC1545440	0.615	213.4 Da LogP 4.65 TPSA 26.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCN`
ZINC2385445	0.615	201.4 Da LogP 2.84 TPSA 46.2	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCO`
ZINC34196183	0.615	229.4 Da LogP 3.62 TPSA 46.2	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCO`
ZINC38585283	0.615	203.4 Da LogP 3.39 TPSA 26.0	✓ Ro5	✓ Clean	`NCCCCCCCCCCCS`
ZINC196899382	0.588	228.2 Da LogP -0.14 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)O`
ZINC4155291	0.583	216.2 Da LogP -1.37 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)/N=C(\N)NCCC[C@H](N)C(=O)O`
ZINC4155299	0.583	216.2 Da LogP -1.37 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)/N=C(\N)NCCC[C@@H](N)C(=O)O`
ZINC1570993	0.577	215.3 Da LogP 2.93 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](N)C(=O)O`
ZINC1570999	0.577	229.4 Da LogP 3.32 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](N)C(=O)O`
ZINC1620974	0.577	243.4 Da LogP 3.71 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](N)C(=O)O`
ZINC1742220	0.577	201.3 Da LogP 2.54 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](N)C(=O)O`
ZINC2035155	0.577	215.3 Da LogP 2.93 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](N)C(=O)O`
ZINC2035157	0.577	201.3 Da LogP 2.54 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](N)C(=O)O`
ZINC2037129	0.577	243.4 Da LogP 3.71 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](N)C(=O)O`
ZINC2106542	0.577	245.3 Da LogP 1.99 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCCCCCC(=O)O)C(=O)O`
ZINC2106543	0.577	245.3 Da LogP 1.99 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@H](CCCCCCCCCC(=O)O)C(=O)O`
ZINC2108713	0.577	217.3 Da LogP 1.21 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCCCC(=O)O)C(=O)O`
ZINC2108714	0.577	217.3 Da LogP 1.21 TPSA 100.6	✓ Ro5	✓ Clean	`N[C@H](CCCCCCCC(=O)O)C(=O)O`
ZINC43531622	0.577	271.4 Da LogP 4.49 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@H](N)C(=O)O`
ZINC43531626	0.577	271.4 Da LogP 4.49 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC[C@@H](N)C(=O)O`
ZINC5113209	0.577	275.3 Da LogP -0.26 TPSA 138.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC8437446	0.577	229.4 Da LogP 3.32 TPSA 63.3	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](N)C(=O)O`
ZINC1529718	0.571	202.3 Da LogP -0.74 TPSA 102.4	✓ Ro5	✓ Clean	`CN(C)C(=N)NCCC[C@H](N)C(=O)O`
ZINC1546170	0.571	216.3 Da LogP -0.30 TPSA 111.2	✓ Ro5	✓ Clean	`CCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC1598087	0.571	215.4 Da LogP 1.61 TPSA 64.1	✓ Ro5	✓ Clean	`NCCCCCCNCCCCCCN`
ZINC2560273	0.571	202.3 Da LogP -0.69 TPSA 111.2	✓ Ro5	✓ Clean	`CCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC4543782	0.571	202.3 Da LogP -0.74 TPSA 102.4	✓ Ro5	✓ Clean	`CN(C)C(=N)NCCC[C@@H](N)C(=O)O`
ZINC7997269	0.571	205.3 Da LogP 0.07 TPSA 99.2	✓ Ro5	✓ Clean	`CSC(=N)NCCC[C@@H](N)C(=O)O`
ZINC144076260	0.559	232.2 Da LogP -0.84 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC(=O)O)C(=O)O`
ZINC218922593	0.559	204.2 Da LogP -1.32 TPSA 112.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CO)C(=O)O`
ZINC2516116	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC4545887	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC[C@@H](N)C(=O)O)C(=O)O`
ZINC4545888	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)NCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC50027904	0.559	261.3 Da LogP -1.51 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O)C(=O)O`

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.