Protein profile

KP13_03128

Beta-lactamase CTX-M-2

Genome: KpKP13

Gene: blaCTX AHE47311.1 Structure source: AlphaFold + ColabFold UniProt A0A291R8D1

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Amino acids 291

Annotations 5

Features 33

PDB binders 52

Druggability 0.513

Overview

Basic information about this protein and its source genome.

Accession: KP13_03128
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: blaCTX AHE47311.1
Status: annotated
Amino acids: 291
Structure source: AlphaFold + ColabFold

3.5.2.6

GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid. GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms. GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms. GO:0030655 The chemical reactions and pathways resulting in the breakdown of a beta-lactam antibiotic, any member of a class of natural or semisynthetic antibiotics whose characteristic feature is a strained, four-membered beta-lactam ring. They include the penicillins and many of the cephalosporins.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 93.53

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 0.513

Structure A0A291R8D1

Pocket Pocket 6

P2Rank 0.38

Structure A0A291R8D1

Pocket Pocket 1

ColabFold model

FPocket 0.385 · Pocket 2

P2Rank 0.343 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 31 / 4744 genomes with a hit

Normalized 0.007

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.5.2.6

Gene Ontology (GO)

GO:0008800 Catalysis of the reaction: a beta-lactam + H2O = a substituted beta-amino acid.
GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms.
GO:0046677 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an antibiotic stimulus. An antibiotic is a chemical substance produced by a microorganism which has the capacity to inhibit the growth of or to kill other microorganisms.
GO:0030655 The chemical reactions and pathways resulting in the breakdown of a beta-lactam antibiotic, any member of a class of natural or semisynthetic antibiotics whose characteristic feature is a strained, four-membered beta-lactam ring. They include the penicillins and many of the cephalosporins.

Sequence Features

Domain/signature hits from InterPro and related databases.

33 records

Show feature table

Start	End	DB	Term	Name
32	288	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
32	288	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
50	264	Pfam	PF13354	Beta-lactamase enzyme family
50	264	InterPro	IPR045155	Beta-lactamase class A, catalytic domain
1	28	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	10	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	30	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	30	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	28	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
29	291	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
207	222	PRINTS	PR00118	Beta-lactamase class A signature
207	222	InterPro	IPR000871	Beta-lactamase, class-A
36	60	PRINTS	PR00118	Beta-lactamase class A signature
36	60	InterPro	IPR000871	Beta-lactamase, class-A
67	84	PRINTS	PR00118	Beta-lactamase class A signature
67	84	InterPro	IPR000871	Beta-lactamase, class-A
145	169	PRINTS	PR00118	Beta-lactamase class A signature
145	169	InterPro	IPR000871	Beta-lactamase, class-A
171	196	PRINTS	PR00118	Beta-lactamase class A signature
171	196	InterPro	IPR000871	Beta-lactamase, class-A
224	239	PRINTS	PR00118	Beta-lactamase class A signature
224	239	InterPro	IPR000871	Beta-lactamase, class-A
109	134	PRINTS	PR00118	Beta-lactamase class A signature
109	134	InterPro	IPR000871	Beta-lactamase, class-A
22	291	Gene3D	G3DSA:3.40.710.10	-
22	291	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
23	43	Coils	Coil	Coil
22	28	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
11	21	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
69	84	ProSitePatterns	PS00146	Beta-lactamase class-A active site.
69	84	InterPro	IPR023650	Beta-lactamase, class-A active site
3	287	PANTHER	PTHR35333	BETA-LACTAMASE
3	287	InterPro	IPR000871	Beta-lactamase, class-A

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_A0A291R8D1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03128	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
6				0.513

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				4.3	0.178
2				0.83	0.003

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				0.385

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				3.39	0.121

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.

108 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
0J6	4DE1	Q9L5C8	305.3 Da LogP 2.00 TPSA 112.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2ccc3c(c2)c[nH]n3)c4[nH]nnn4`
0J7	4DDS	Q9L5C8	343.4 Da LogP 2.58 TPSA 109.3	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3)c4ncccn4`
0JB	4DE0	Q9L5C8	305.3 Da LogP 2.00 TPSA 112.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cccc3c2[nH]cn3)c4[nH]nnn4`
1CE	3G34	Q9L5C8	288.3 Da LogP 0.90 TPSA 89.4	✓ Ro5	✓ Clean	`C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1`
2GK	4LEN	Q9L5C8	248.1 Da LogP 0.68 TPSA 77.8	✓ Ro5	✓ Clean	`B(c1c(c2ccccc2s1)/C=C/C(=O)O)(O)O`
3G3	3G32	Q9L5C8	243.2 Da LogP 0.04 TPSA 91.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)N(C2=O)CCc3[nH]nnn3`
4D6	6V7H	Q9L5C7	297.1 Da LogP 0.45 TPSA 95.9	✓ Ro5	✓ Clean	`B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)O`
5VR	5FA7	Q9EXV5	324.3 Da LogP -2.53 TPSA 154.1	✓ Ro5	✓ Clean	`CC(=O)NNC(=O)[C@@H]1CC[C@H](CN1C=O)NOS(=O)(=O)O`
5VW	5FAO	Q9EXV5	352.4 Da LogP -2.29 TPSA 146.3	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NO[C@H…`
602	5FAP	Q9EXV5	365.4 Da LogP -3.33 TPSA 166.2	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NNC(=O…`
7G4	6VNU	Q9L5C7	231.3 Da LogP 3.38 TPSA 0.0	✓ Ro5	✓ Clean	`C12C3[Ru]1456789(C2C4C53)C1C6C7C8C91`
8CY	5UJO	Q9L5C8	536.5 Da LogP 0.38 TPSA 132.8	1 viol.	✓ Clean	`CC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)CCC(=O)C23…`
AZR	5KSC	Q47066	437.5 Da LogP -1.23 TPSA 210.4	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/…`
BZB	4BD1	Q47066	178.0 Da LogP 0.58 TPSA 40.5	✓ Ro5	✓ Clean	`B(c1cc2ccccc2s1)(O)O`
CAZ	2ZQD	Q47066	469.5 Da LogP 0.15 TPSA 193.6	1 viol.	✓ Clean	`CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O…`
CB4	1YLY	Q9L5C7	330.1 Da LogP -1.56 TPSA 167.4	✓ Ro5	✓ Clean	`B(CNC(=O)C(=NOC(C)(C)C(=O)O)c1csc(n1)N)(O)O`
CE3	6C79	Q47066	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O…`
CE4	6CYU	Q9L5C8	413.4 Da LogP -0.20 TPSA 176.6	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]([C@@H]2N=C(C(=…`
CEF	1IYO	Q47066	397.4 Da LogP -0.09 TPSA 156.3	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)NC(C=O)C2N=C(C(=C)CS2)…`
CEO	2ZQ9	Q47066	338.4 Da LogP 1.13 TPSA 95.8	✓ Ro5	✓ Clean	`C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2ccc…`
CEP	1IYP	Q47066	398.5 Da LogP 0.54 TPSA 121.8	✓ Ro5	✓ Clean	`COC(=O)CC1=C(N[C@H](SC1)[C@@H](C=O)NC(=O)Cc2ccc…`
CLS	2ZQ9	Q47066	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs…`
DN3	4DE2	Q9L5C8	322.4 Da LogP 2.18 TPSA 86.8	✓ Ro5	✓ Clean	`CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3`
DN6	4DDY	Q9L5C8	333.3 Da LogP 3.14 TPSA 83.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cccc(c2)C(F)(F)F)c3[nH]nnn3`
DN8	4DE3	Q9L5C8	344.2 Da LogP 2.88 TPSA 83.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cccc(c2)Br)c3[nH]nnn3`
F13	3G35	Q9L5C8	283.3 Da LogP 2.26 TPSA 83.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cccc(c2)F)c3[nH]nnn3`
G30	3G30	Q9L5C8	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F`
GF1	3G31	Q9L5C8	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C…`
GF4	3G2Y	Q9L5C8	194.2 Da LogP -0.45 TPSA 92.2	✓ Ro5	✓ Clean	`CCC1=C(NN(C1=O)c2[nH]nnn2)C`
GZ2	3G2Z	Q9L5C8	179.2 Da LogP 0.25 TPSA 83.6	✓ Ro5	✓ Clean	`C1CC(=CC(=O)C1)Nc2[nH]nnn2`
J1X	6OOJ	Q9L5C7	399.3 Da LogP 3.32 TPSA 101.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cc(cc(c2)n3cccn3)C(F)(F)F)c4…`
J84	6MD8	Q9L5C7	296.1 Da LogP 1.94 TPSA 98.3	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)n2c(c(cn2)c3[nH]nnn3)N`
JSC	4XXR	Q9L5C7	538.5 Da LogP 0.25 TPSA 132.8	1 viol.	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)CCC(=O…`
JSD	4XXR	Q9L5C7	494.5 Da LogP 0.80 TPSA 95.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)CNC(=O)CCC(=O)C23[C]4[Ru]2…`
JSE	4XXR	Q9L5C7	538.5 Da LogP 0.25 TPSA 132.8	1 viol.	✓ Clean	`CC1([C@@H](N[C@@H](S1)[C@@H](C(=O)O)NC(=O)CCC(=…`
LSI	5UJO	Q9L5C8	527.6 Da LogP 2.85 TPSA 103.8	1 viol.	✓ Clean	`CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC(=O)C34C5[R…`
MZV	6OOK	Q9L5C7	410.4 Da LogP 4.20 TPSA 96.5	✓ Ro5	✓ Clean	`c1ccnc(c1)c2cc(cc(c2)C(F)(F)F)C(=O)Nc3cccc(c3)c…`
NBF	1YMS	Q9L5C8	273.1 Da LogP 0.98 TPSA 78.8	✓ Ro5	✓ Clean	`B(CNC(=O)c1c2ccccc2ccc1OCC)(O)O`
NXL	6GTH	A0A0H3H219	267.3 Da LogP -2.21 TPSA 139.0	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)N`
OP0	4X69	Q47066	326.3 Da LogP -2.69 TPSA 160.3	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NOCCN`
PNK	3HVF	Q9L5C8	352.4 Da LogP 0.69 TPSA 115.7	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)Cc2ccc…`
PNM	5KMW	Q47066	336.4 Da LogP 0.81 TPSA 95.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)Cc2ccccc2…`
PNN	5KMW	Q47066	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3cccc…`
R6Z	6OOF	Q9L5C7	401.3 Da LogP 2.32 TPSA 138.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3…`
SM2	1YM1	Q9L5C8	319.1 Da LogP 0.86 TPSA 106.9	✓ Ro5	✓ Clean	`B([C@H](c1cccc(c1)C(=O)O)NC(=O)Cc2cccs2)(O)O`
SPA	2ZQ9	Q47066	142.2 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1cc(sc1)CC(=O)O`
TDJ	6VNU	Q9L5C7	534.5 Da LogP 0.51 TPSA 133.1	1 viol.	✓ Clean	`C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCC…`
TJ7	6UNB	Q9L5C7	416.5 Da LogP 0.47 TPSA 142.0	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@](C=O)(NC(=O)[C@@H](c2…`
WPP	3Q07	Q9L5C8	517.6 Da LogP -0.24 TPSA 156.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C…`
WXM	6V7H	Q9L5C7	314.1 Da LogP -0.11 TPSA 116.1	✓ Ro5	✓ Clean	`[B-]1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)Cc2cccs2)(…`
X57	6VHS	Q9L5C7	275.2 Da LogP -1.47 TPSA 122.0	✓ Ro5	✓ Clean	`CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O)F)C=O)C(=O…`
YPP	3Q07	Q9L5C8	535.6 Da LogP -0.41 TPSA 185.4	1 viol.	✓ Clean	`CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C…`

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
TAZ	Q9EXV5	8.70	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)Cn…`
CHEMBL1689063	Q9L5C7	8.52	265.2 Da LogP -1.53 TPSA 130.2	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
J01	Q9EXV5	8.05	199.2 Da LogP -1.10 TPSA 87.1	✓ Ro5	✓ Clean	`C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O`
CHEMBL3989959	Q9L5C7	8.00	324.3 Da LogP -2.00 TPSA 151.5	✓ Ro5	✓ Clean	`NCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O`
3GK	Q9L5C7	7.07	373.3 Da LogP 3.01 TPSA 112.2	✓ Ro5	✓ Clean	`c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n…`
CHEMBL3301605	Q9EXV5	—	366.4 Da LogP -1.97 TPSA 159.8	✓ Ro5	✓ Clean	`O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O…`

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
ZINC100441634	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[…`
ZINC100826841	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C…`
ZINC100826844	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C…`
ZINC1483277	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC1530218	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC1718678	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC1764099	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)…`
ZINC2317458	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C…`
ZINC239402803	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[…`
ZINC242495760	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)…`
ZINC252606119	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C…`
ZINC252606121	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)C…`
ZINC252606123	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)…`
ZINC2572643	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC2573369	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@…`
ZINC3642681	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC3781867	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3787060	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
ZINC3830437	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=…`
ZINC3830438	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=…`
ZINC3830439	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O…`
ZINC3830440	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O…`
ZINC3830507	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830508	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs…`
ZINC3830509	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3830510	1.000	396.4 Da LogP 0.59 TPSA 113.0	✓ Ro5	✓ Clean	`CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3cccs3…`
ZINC3831502	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC3871699	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]…`
ZINC3871700	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H…`
ZINC3871701	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC3871702	1.000	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC4105014	1.000	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)[C@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F`
ZINC4105015	1.000	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)[C@H]1C[C@@H]1C(=O)Nc1cc(F)ccc1F`
ZINC4105016	1.000	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1C[C@H]1C(=O)Nc1cc(F)ccc1F`
ZINC4105017	1.000	241.2 Da LogP 1.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1cc(F)ccc1F)[C@H]1C[C@H]1C(=O)O`
ZINC4155964	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C…`
ZINC4155968	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@…`
ZINC4468780	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=…`
ZINC4511491	1.000	288.3 Da LogP 0.90 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCC3`
ZINC4517167	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O…`
ZINC4836878	1.000	237.3 Da LogP 0.49 TPSA 74.7	✓ Ro5	✓ Clean	`C[C@H](C(=O)O)N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[…`
ZINC5223872	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=…`
ZINC5223879	1.000	455.5 Da LogP -0.62 TPSA 173.5	1 viol.	✓ Clean	`CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O…`
ZINC897245	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC32592920	0.978	302.4 Da LogP 1.29 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCCCC3`
ZINC43206319	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(…`
ZINC79016947	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O…`
ZINC79016957	0.977	348.4 Da LogP -1.14 TPSA 128.3	✓ Ro5	✓ Clean	`O=C(NC1CCNCC1)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=…`
ZINC4511492	0.956	274.3 Da LogP 0.51 TPSA 89.3	✓ Ro5	✓ Clean	`O=c1c2c3c(sc2ncn1Cc1nnn[nH]1)CCC3`

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.