Protein profile

VK055_0681

alpha/beta hydrolase fold family protein

Genome: KpATCC43816

Gene: AIK79304.1 Structure source: Experimental + ColabFold UniProt A6T9G8

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Amino acids 330

Annotations 1

Features 25

PDB binders 99

Druggability 0.786

Overview

Basic information about this protein and its source genome.

Accession: VK055_0681
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79304.1
Status: annotated
Amino acids: 330
Structure source: Experimental + ColabFold

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 33.333
Human E-value: 1.66e-11
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 32.673
Localization: Unknown
ColabFold pLDDT: 93.66

Selected Druggability evidence

PDB experimental structure

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 0.786

Structure 5BOV

Pocket Pocket 1

P2Rank 0.927

Structure 5BOV

Pocket Pocket 1

ColabFold model

FPocket 0.673 · Pocket 1

P2Rank 0.845 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 29 / 4744 genomes with a hit

Normalized 0.006

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
53	326	PANTHER	PTHR43798	MONOACYLGLYCEROL LIPASE
39	326	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
39	326	InterPro	IPR029058	Alpha/Beta hydrolase fold
28	330	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	28	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	27	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	27	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
59	186	Pfam	PF00561	alpha/beta hydrolase fold
59	186	InterPro	IPR000073	Alpha/beta hydrolase fold-1
1	9	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	33	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
22	27	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
10	21	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
27	330	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
27	330	InterPro	IPR029058	Alpha/Beta hydrolase fold
146	159	PRINTS	PR00412	Epoxide hydrolase signature
146	159	InterPro	IPR000639	Epoxide hydrolase-like
132	145	PRINTS	PR00412	Epoxide hydrolase signature
132	145	InterPro	IPR000639	Epoxide hydrolase-like
305	327	PRINTS	PR00412	Epoxide hydrolase signature
305	327	InterPro	IPR000639	Epoxide hydrolase-like
64	82	PRINTS	PR00412	Epoxide hydrolase signature
64	82	InterPro	IPR000639	Epoxide hydrolase-like
84	99	PRINTS	PR00412	Epoxide hydrolase signature
84	99	InterPro	IPR000639	Epoxide hydrolase-like

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

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 5BOV	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_0681	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
8				0.54
67				0.355

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	29.6	0.932
2	28.78	0.927
3	26.54	0.915
4	24.31	0.897
5	8.31	0.443

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
1				0.673
2				0.474
3				0.329
10				0.201

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				14.19	0.714
2				1.42	0.018

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.

249 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	1ZD3	P34913	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
1LF	4JNC	P34913	408.4 Da LogP 2.77 TPSA 83.0	✓ Ro5	✓ Clean	`Cc1nc(nc(n1)N2CCC(CC2)C(=O)NCc3ccccc3C(F)(F)F)NC`
1P8	5AKK	P34913	212.0 Da LogP 1.94 TPSA 29.1	✓ Ro5	✓ Clean	`c1cc2c(cc1Br)NC(=O)C2`
3C5	4Y2P	P34913	198.3 Da LogP 2.47 TPSA 24.9	✓ Ro5	✓ Clean	`CNCc1cccc(c1)c2cccnc2`
49G	4Y2J	P34913	215.3 Da LogP 1.75 TPSA 29.9	✓ Ro5	✓ Clean	`Cn1ccc(n1)CNCCc2ccccc2`
49N	4Y2Q	P34913	231.2 Da LogP 1.51 TPSA 28.2	✓ Ro5	✓ Clean	`c1cc(c(nc1)N2CCNCC2)C(F)(F)F`
49O	4Y2R	P34913	188.2 Da LogP 0.36 TPSA 52.0	✓ Ro5	✓ Clean	`c1cc(c(nc1)N2CCNCC2)C#N`
49P	4Y2S	P34913	228.2 Da LogP 2.60 TPSA 38.0	✓ Ro5	✓ Clean	`c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F`
49Q	4Y2T	P34913	242.3 Da LogP 3.19 TPSA 29.5	✓ Ro5	✓ Clean	`c1ccc(cc1)COc2ccc(cc2)CCCO`
49R	4Y2U	P34913	248.3 Da LogP 2.55 TPSA 50.4	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2NC1`
49Z	4Y2Y	P34913	249.4 Da LogP 3.53 TPSA 12.0	✓ Ro5	✓ Clean	`Cc1ccc(s1)CNCCc2ccccc2F`
4A0	4Y2X	P34913	285.4 Da LogP 4.09 TPSA 32.3	✓ Ro5	Alert	`c1ccc(c(c1)CNCCC23CC4CC(C2)CC(C4)C3)O`
4A5	4Y2V	P34913	245.1 Da LogP 1.61 TPSA 55.1	✓ Ro5	✓ Clean	`c1c(c(nn1CC(=O)O)C2CC2)Br`
4UA	5ALH	P34913	521.7 Da LogP 4.53 TPSA 87.7	1 viol.	✓ Clean	`Cc1ccc(cc1)CNC(=O)N2CCC(CC2)(CNS(=O)(=O)c3cc(cc…`
4VY	5AI4	P34913	231.1 Da LogP 1.27 TPSA 36.4	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(cn1)Br`
4XH	5AI6	P34913	208.1 Da LogP 3.00 TPSA 12.9	✓ Ro5	✓ Clean	`c1cc2c(cccn2)c(c1)Br`
5DQ	5ALS	P34913	410.4 Da LogP 3.86 TPSA 87.7	✓ Ro5	✓ Clean	`c1cc(ccc1c2[nH]c3c(ccnc3n2)S(=O)(=O)NC4CCCC4)C(…`
5ZM	5ALN	P34913	255.3 Da LogP 3.72 TPSA 29.1	✓ Ro5	✓ Clean	`CC1(c2cc(ccc2NC1=O)c3ccc(cc3)F)C`
6N0	5AKE	P34913	378.4 Da LogP 3.76 TPSA 66.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)-c3cc(ccc3S2(=O)=O)NC(=O)N4CCC(CC4)(…`
6N4	5AKJ	P34913	194.3 Da LogP 1.65 TPSA 48.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)SCCO`
6N6	5AKG	P34913	183.3 Da LogP 1.85 TPSA 51.8	✓ Ro5	✓ Clean	`c1cc(sc1)c2nnc(s2)N`
6N8	5AKL	P34913	304.4 Da LogP 4.27 TPSA 34.0	✓ Ro5	✓ Clean	`c1ccc(cc1)C(CCNC(=O)n2cccc2)c3ccccc3`
6NF	5AKI	P34913	256.4 Da LogP 3.46 TPSA 53.6	✓ Ro5	✓ Clean	`c1cnccc1c2cc(n[nH]2)NCC3CCCCC3`
6NJ	5AKY	P34913	222.3 Da LogP 3.35 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc(cc1)CCc2c3ccccc3[nH]n2`
6NM	5AKH	P34913	289.3 Da LogP 4.16 TPSA 41.6	✓ Ro5	✓ Clean	`c1cc(cc(c1)C(F)(F)F)c2c(cn[nH]2)c3ccncc3`
6NX	5AKZ	P34913	156.2 Da LogP 1.25 TPSA 41.1	✓ Ro5	✓ Clean	`CNC(=O)NC1CCCCC1`
6NZ	5AM5	P34913	219.3 Da LogP 3.38 TPSA 32.9	✓ Ro5	✓ Clean	`CCCC1=CC(=CNC1=O)C2CCCCC2`
6TZ	5ALV	P34913	162.2 Da LogP 2.22 TPSA 28.7	✓ Ro5	✓ Clean	`c1cc(cc(c1)F)c2cc[nH]n2`
7GM	5ALM	P34913	277.4 Da LogP 3.66 TPSA 12.5	✓ Ro5	✓ Clean	`C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC`
7WI	4C4Y	P34913	228.7 Da LogP 2.11 TPSA 50.4	✓ Ro5	✓ Clean	`COCCNC(=O)Nc1cccc(c1)Cl`
8NY	5AKX	P34913	244.0 Da LogP 2.17 TPSA 28.7	✓ Ro5	✓ Clean	`c1cc2c(cc1I)cn[nH]2`
8S9	5MWA	P34913	410.3 Da LogP 6.68 TPSA 63.3	1 viol.	✓ Clean	`c1ccc(cc1)c2c(nc(o2)c3cccc(c3)C(=O)O)c4ccc(c(c4…`
8TM	5ALR	P34913	321.3 Da LogP 4.99 TPSA 37.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)SC(F)(F)F`
9XZ	5ALT	P34913	258.3 Da LogP 1.58 TPSA 82.5	✓ Ro5	✓ Clean	`Cn1nc(nn1)c2cc(cnc2N)c3ccsc3`
A0J	5ALO	P34913	317.4 Da LogP 3.54 TPSA 46.9	✓ Ro5	✓ Clean	`C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4`
AUB	3WKE	P34913	412.5 Da LogP 4.34 TPSA 87.7	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)NC34CC5CC(C3)C…`
B7H	5ALY	P34913	284.3 Da LogP 2.63 TPSA 81.6	✓ Ro5	✓ Clean	`Cc1c(n[nH]c1c2cc3c(c(c2)F)NC(=O)C3(C)C)C#N`
BSU	2ZJF	P95276	212.3 Da LogP 3.33 TPSA 41.1	✓ Ro5	✓ Clean	`c1ccc(cc1)NC(=O)Nc2ccccc2`
BXV	6AUM	P34913	438.4 Da LogP 4.80 TPSA 96.9	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(…`
CDU	1EK2	P34914	282.5 Da LogP 4.76 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCCCCCCCNC(=O)NC1CCCCC1`
CIU	1VJ5	P34913	344.2 Da LogP 3.75 TPSA 41.1	✓ Ro5	✓ Clean	`c1cc(ccc1NC(=O)NC2CCCCC2)I`
CPU	1CR6	P34914	260.4 Da LogP 3.25 TPSA 41.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CCCNC(=O)NC2CCCCC2`
DUL	5ALX	P34913	263.4 Da LogP 3.63 TPSA 43.1	✓ Ro5	✓ Clean	`CCSc1cccc(c1)c2ccc(s2)C(=O)N`
E3N	6FR2	P34913	493.5 Da LogP 3.14 TPSA 97.0	✓ Ro5	✓ Clean	`CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3…`
FCW	5ALD	P34913	215.3 Da LogP 3.23 TPSA 29.1	✓ Ro5	✓ Clean	`c1cc2c(cc1C3CCCCC3)CC(=O)N2`
FVS	4J03	P34913	606.8 Da LogP 8.68 TPSA 57.5	2 viol.	✓ Clean	`C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC…`
G3Q	6HGV	P34913	363.5 Da LogP 3.27 TPSA 82.6	✓ Ro5	✓ Clean	`CC(C)(C)NC[C@H](COc1ccc(cc1)NC(=O)NC2CCCCC2)O`
G3T	6HGX	P34913	389.5 Da LogP 4.02 TPSA 62.8	✓ Ro5	✓ Clean	`CC(C)(C)N1CCO[C@@H](C1)COc2ccc(cc2)NC(=O)NC3CCC…`
G3W	6HGW	P34913	321.4 Da LogP 4.95 TPSA 21.3	✓ Ro5	✓ Clean	`c1ccc(cc1)Oc2ccc(cc2)CNCCc3ccc(cc3)F`
GVG	5AK4	P34913	158.2 Da LogP 2.39 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1c(c[nH]n1)c2ccccc2`
GZP	5ALQ	P34913	228.3 Da LogP 2.84 TPSA 48.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cc(n[nH]2)C3(CCCC3)O`
HD2	5ALU	P34913	426.6 Da LogP 3.00 TPSA 96.4	✓ Ro5	✓ Clean	`c1c(c(nc(n1)N[C@H]2CCOC2)C3CCCC3)C(=O)NC4[C@@H]…`
I23	4HAI	P34913	406.6 Da LogP 3.85 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1cc(c(c(c1)C)S(=O)(=O)N2CCC(CC2)C(=O)NC3CCCCC…`
II6	5ALL	P34913	157.3 Da LogP 0.99 TPSA 46.2	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H](C[C@@H](C1)CO)CN`
J0U	7EBA	P34913	438.5 Da LogP 5.61 TPSA 96.2	1 viol.	✓ Clean	`CC(=CC[C@H](Cc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3…`
JF6	5AI0	P34913	161.2 Da LogP 1.32 TPSA 64.9	✓ Ro5	✓ Clean	`c1ccc(cc1)c2c(non2)N`
JQN	5ALW	P34913	297.4 Da LogP 3.46 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1)SCC(=O)c2ccc3c(c2)CC(=O)N3`
K2T	5AI8	P34913	164.2 Da LogP 2.19 TPSA 38.9	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)sc(n2)N`
K78	5AI9	P34913	376.3 Da LogP 5.17 TPSA 32.3	1 viol.	Alert	`CC(C)(C)c1cc(c(c(c1)Br)O)CNCCCc2ccccc2`
KJU	5AIB	P34913	183.6 Da LogP 1.67 TPSA 38.3	✓ Ro5	✓ Clean	`c1cc2c(cc1Cl)NC(=O)CO2`
KUF	5AM2	P34913	159.2 Da LogP 1.84 TPSA 32.9	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)C(=O)NC=C2`
KWB	5AIA	P34913	219.3 Da LogP 1.80 TPSA 60.4	✓ Ro5	✓ Clean	`c1cc(c(cc1C2CCCCC2)C(=O)[O-])O`
LWS	5AM0	P34913	258.3 Da LogP 3.06 TPSA 34.0	✓ Ro5	✓ Clean	`CC1(c2cc(cc(c2NC1=O)F)c3cccn3C)C`
MVJ	5AM4	P34913	285.4 Da LogP 3.73 TPSA 38.3	✓ Ro5	✓ Clean	`c1cc2c(cc1C3CCCCC3)C4(CCOCC4)C(=O)N2`
MZL	3OTQ	P34913	369.4 Da LogP 4.14 TPSA 72.7	✓ Ro5	✓ Clean	`CCc1cc(nn1c2ccc(cc2)NC(=O)c3cccnc3)c4cccnc4`
NC3	1ZD2	P34913	200.2 Da LogP 0.70 TPSA 78.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NCC(=O)O`
NC4	1ZD3	P34913	228.3 Da LogP 1.48 TPSA 78.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NCCCC(=O)O`
NC6	1ZD4	P34913	256.3 Da LogP 2.26 TPSA 78.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NCCCCCC(=O)O`
NC7	1ZD5	P34913	270.4 Da LogP 2.65 TPSA 78.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NC(=O)NCCCCCCC(=O)O`
OE1	5ALF	P34913	357.5 Da LogP 4.04 TPSA 66.1	✓ Ro5	✓ Clean	`CCCN(CCC)S(=O)(=O)c1ccc2c(c1)nc([nH]2)c3ccccc3`
ONR	5ALE	P34913	195.6 Da LogP 2.70 TPSA 46.3	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)c2ccno2)O`
PTG	6I5G	P34913	316.4 Da LogP 5.01 TPSA 54.4	1 viol.	✓ Clean	`CCCCC\C=C\C=C1[C@H](C=CC1=O)C\C=C\CCCC(=O)O`
Q3B	5ALI	P34913	542.6 Da LogP 5.03 TPSA 142.1	2 viol.	✓ Clean	`COc1ccc(cc1)NC(=O)Nc2cccc(c2)c3c(n(cn3)C[C@@H]4…`
QYD	5ALP	P34913	343.4 Da LogP 3.92 TPSA 75.5	✓ Ro5	✓ Clean	`c1ccc(cc1)[C@H]2CN(CCS2)C(=O)Nc3ccc(cc3)[N+](=O…`
R4N	5ALG	P34913	481.0 Da LogP 4.55 TPSA 67.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)OC[C@@H](O2)CNC(=O)c3ccc4c(c3)N(C(=O…`
S0A	3WK4	P34913	204.3 Da LogP 2.61 TPSA 41.1	✓ Ro5	✓ Clean	`C[C@H](C1CC1)NC(=O)Nc2ccccc2`
S0B	3WK6	P34913	220.3 Da LogP 2.31 TPSA 24.4	✓ Ro5	✓ Clean	`C[C@@H]1CN=C(S1)NCCc2ccccc2`
S0C	3WK5	P34913	210.3 Da LogP 2.66 TPSA 42.0	✓ Ro5	✓ Clean	`c1csc(n1)NC(=O)CC2CCCC2`
S0D	3WK7	P34913	198.2 Da LogP 1.96 TPSA 46.5	✓ Ro5	✓ Clean	`Cn1cc(cn1)c2[nH]c3ccccc3n2`
S0E	3WK8	P34913	218.2 Da LogP 2.90 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc2c(cc1C(F)(F)F)sc(n2)N`
S0F	3WK9	P34913	269.2 Da LogP 3.08 TPSA 38.9	✓ Ro5	✓ Clean	`c1cc(ccc1Cc2cnc(s2)N)Br`
S0G	3WKA	P34913	224.3 Da LogP -0.35 TPSA 84.1	✓ Ro5	✓ Clean	`CN1C(=C(C(=O)NC1=O)N2CCCCC2)N`
S0I	3WKB	P34913	238.3 Da LogP 2.65 TPSA 32.3	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2CC(=O)Nc3c2cccc3`
S0J	3WKC	P34913	277.4 Da LogP 2.99 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(c(n1C[C@H]2CCCO2)C)c3csc(n3)N`
S0K	3WKD	P34913	288.4 Da LogP 2.84 TPSA 41.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)NC(=O)c2ccsc2)N3CCOCC3`
S38	3ANS	P34913	262.3 Da LogP 2.84 TPSA 52.9	✓ Ro5	✓ Clean	`c1ccc(cc1)C2CC2NC(=O)c3ccc(cc3)C#N`
S74	4X6X	P34913	484.6 Da LogP 5.21 TPSA 78.9	1 viol.	✓ Clean	`c1ccc(cc1)[C@@H]2[C@@H](C2NC(=O)N3CCC(CC3)Oc4cc…`
SNO	5YB5	A0A0R5NGA4	165.1 Da LogP 1.67 TPSA 55.7	✓ Ro5	✓ Clean	`c1cc(ccc1[C@H]2CO2)[N+](=O)[O-]`
SZC	5FP0	P34913	409.4 Da LogP 4.47 TPSA 74.8	✓ Ro5	✓ Clean	`c1cc2c(c(c1)S(=O)(=O)NC3CCCC3)[nH]c(n2)c4ccc(cc…`
T5J	5ALJ	P34913	282.3 Da LogP 4.44 TPSA 45.2	✓ Ro5	✓ Clean	`Cc1ccc(cc1F)Nc2cc(c3c(n2)cccc3O)C`
TGX	5AIC	P34913	179.2 Da LogP 2.04 TPSA 29.1	✓ Ro5	✓ Clean	`Cc1ccc2c(c1)SCC(=O)N2`
TK9	7A7G	P34913	409.4 Da LogP 4.30 TPSA 75.6	✓ Ro5	✓ Clean	`CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)…`
V2Z	5AK5	P34913	215.3 Da LogP 1.78 TPSA 58.6	✓ Ro5	✓ Clean	`CCCC1=NC(=CNC1=O)c2cccnc2`
W9L	4C4Z	P34913	214.3 Da LogP 2.98 TPSA 41.1	✓ Ro5	✓ Clean	`CCNC(=O)Nc1cccc2c1cccc2`
W9M	4C4X	P34913	233.1 Da LogP 3.09 TPSA 32.3	✓ Ro5	✓ Clean	`CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl`
XM0	5AK3	P34913	133.2 Da LogP 1.11 TPSA 26.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CC(C2)N`
XQ9	5ALZ	P34913	355.5 Da LogP 1.68 TPSA 78.5	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(C2)CC(C4)C3`
YPN	5AK6	P34913	189.7 Da LogP 1.82 TPSA 33.1	✓ Ro5	✓ Clean	`c1cc(ncc1Cl)SCCO`
ZYI	3PDC	P34913	278.7 Da LogP 4.00 TPSA 55.1	✓ Ro5	✓ Clean	`c1cc2c(cc1Cl)nc(o2)NC(=O)CC3CCCC3`

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
CHEMBL3327073	P34913	10.70	471.4 Da LogP 5.13 TPSA 61.4	1 viol.	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F…`
CHEMBL3818875	P34913	10.57	447.5 Da LogP 3.40 TPSA 115.6	✓ Ro5	✓ Clean	`CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)c…`
CHEMBL5746598	P34913	10.30	439.4 Da LogP 4.04 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2(C(F)(F)…`
CHEMBL5891245	P34913	10.30	423.4 Da LogP 4.16 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2(C(F)(F)F…`
CHEMBL6038062	P34913	10.22	405.4 Da LogP 3.88 TPSA 70.7	✓ Ro5	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)…`
CHEMBL4752831	P34913	10.10	441.3 Da LogP 4.30 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2(C(F)(…`
CHEMBL556717	P34913	9.85	436.5 Da LogP 4.05 TPSA 87.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2…`
CHEMBL4748112	P34913	9.82	389.3 Da LogP 3.25 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)C…`
CHEMBL3401636	P80299	9.70	320.4 Da LogP 4.13 TPSA 32.3	✓ Ro5	✓ Clean	`O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CC…`
CHEMBL3401639	P80299	9.70	493.6 Da LogP 4.23 TPSA 78.5	✓ Ro5	✓ Clean	`O=C(N[C@@H]1[C@@H](c2ccccc2)[C@H]1c1ccccc1)N1CC…`
CHEMBL4740401	P34913	9.66	395.4 Da LogP 4.03 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1occc1C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
CHEMBL4781745	P34913	9.66	395.4 Da LogP 4.03 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1ccoc1C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
CHEMBL3325465	P34913	9.64	337.5 Da LogP 3.29 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)N[C@H]2CC[C@H](CC)CC2)CC1`
CHEMBL5570637	P34913	9.60	590.6 Da LogP 3.45 TPSA 143.1	1 viol.	✓ Clean	`COC(=O)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O…`
CHEMBL5571161	P34913	9.60	591.5 Da LogP 2.78 TPSA 166.2	1 viol.	✓ Clean	`O=C(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)Nc3…`
CHEMBL592741	P34913	9.60	457.4 Da LogP 4.15 TPSA 75.7	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)C…`
CHEMBL4764213	P34913	9.59	411.4 Da LogP 3.91 TPSA 83.8	✓ Ro5	✓ Clean	`Cc1ccoc1C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C…`
CHEMBL589138	P34913	9.54	472.4 Da LogP 3.65 TPSA 87.7	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)C…`
CHEMBL556234	P34913	9.52	510.5 Da LogP 4.52 TPSA 85.4	1 viol.	✓ Clean	`CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)…`
CHEMBL4743434	P34913	9.51	391.4 Da LogP 3.49 TPSA 70.7	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)C…`
CHEMBL4752121	P34913	9.48	397.4 Da LogP 3.60 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)c2ccoc2)CC1`
CHEMBL592743	P34913	9.47	436.3 Da LogP 4.11 TPSA 70.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c…`
CHEMBL3327074	P34913	9.44	387.4 Da LogP 3.74 TPSA 70.7	✓ Ro5	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1`
CHEMBL3327066	P34913	9.43	371.4 Da LogP 3.86 TPSA 61.4	✓ Ro5	✓ Clean	`CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
CHEMBL4741174	P34913	9.43	389.4 Da LogP 4.00 TPSA 61.4	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)…`
CHEMBL4756077	P34913	9.42	373.4 Da LogP 3.37 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CC2)CC1`
CHEMBL4780369	P34913	9.42	377.3 Da LogP 3.59 TPSA 70.7	✓ Ro5	✓ Clean	`CCOC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1`
CHEMBL5612019	P34914	9.42	516.5 Da LogP 4.77 TPSA 123.4	1 viol.	✓ Clean	`NS(=O)(=O)c1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F…`
CHEMBL1257405	P34914	9.40	371.4 Da LogP 3.11 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1`
CHEMBL1257514	P34914	9.40	311.5 Da LogP 3.05 TPSA 61.4	✓ Ro5	✓ Clean	`CCCCCCCCNC(=O)NC1CCN(C(=O)CC)CC1`
CHEMBL1257517	P34914	9.40	399.3 Da LogP 3.26 TPSA 70.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C(F)(F)F)C…`
CHEMBL1257758	P34914	9.40	443.4 Da LogP 3.56 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(S(=O)(=O)c2cccc…`
CHEMBL1257759	P34914	9.40	457.5 Da LogP 3.87 TPSA 87.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc…`
CHEMBL1257879	P34914	9.40	367.4 Da LogP 4.00 TPSA 70.7	✓ Ro5	✓ Clean	`CCC(=O)N1CCC(NC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1`
CHEMBL1609005	P34913	9.40	276.4 Da LogP 3.44 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1CCCCC1)NC1C2CC3CC(C2)CC1C3`
CHEMBL1817677	P34913	9.40	332.9 Da LogP 4.99 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NCC23CC4CC(CC(C4)C2)C3)cc1Cl`
CHEMBL1818385	P34913	9.40	324.3 Da LogP 4.19 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2`
CHEMBL1818387	P34913	9.40	288.3 Da LogP 4.20 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCCCCNC(=O)Nc1ccc(F)c(F)c1F`
CHEMBL1818390	P34913	9.40	300.3 Da LogP 4.34 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(F)c(F)c1F)NC1CCCCCCC1`
CHEMBL1818404	P34913	9.40	294.8 Da LogP 4.88 TPSA 41.1	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)NC2CCCCCCC2)cc1Cl`
CHEMBL1818407	P34913	9.40	320.3 Da LogP 4.94 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1F`
CHEMBL1818408	P34913	9.40	332.3 Da LogP 5.08 TPSA 41.1	1 viol.	✓ Clean	`O=C(Nc1cccc(C(F)(F)F)c1F)NC1CCCCCCC1`
CHEMBL2313193	P34913	9.40	388.5 Da LogP 3.05 TPSA 86.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(O)cc3)CC2)c(C…`
CHEMBL374322	P34913	9.40	386.5 Da LogP 4.78 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2cc…`
CHEMBL4641404	P34913	9.40	501.0 Da LogP 4.20 TPSA 104.2	1 viol.	✓ Clean	`O=C(O)c1ccc(O[C@H]2CC[C@H](N3C(=O)C(=O)N(C45CC6…`
CHEMBL4643551	P34913	9.40	447.0 Da LogP 4.70 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NC12CC3CC(CC(Cl)(C3)C1)C2)N[C@H]1CC[C@H](Oc…`
CHEMBL4746902	P34913	9.40	314.3 Da LogP 3.90 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CC2CCC1C2`
CHEMBL4750771	P34913	9.40	502.8 Da LogP 6.36 TPSA 82.3	2 viol.	✓ Clean	`CC1(C)C2CCC1(C)C(NC(=O)NCCCCCCCCNC(=O)NC1CC3CCC…`
CHEMBL4752759	P34913	9.40	405.4 Da LogP 3.88 TPSA 70.7	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F…`
CHEMBL4759033	P34913	9.40	418.6 Da LogP 4.30 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(NCCCCCCCCNC(=O)NC1CC2CCC1C2)NC1CC2CCC1C2`
CHEMBL4786305	P34913	9.40	442.6 Da LogP 4.63 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(NCCCCCCCCCCNC(=O)NC1CC2C=CC1C2)NC1CC2C=CC1C2`
CHEMBL4872738	P34913	9.40	381.5 Da LogP 4.26 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)NC1C2CC3CC(C2)CC1C3`
CHEMBL5084744	P34913	9.40	509.0 Da LogP 5.95 TPSA 87.7	2 viol.	✓ Clean	`O=C(NC12CC3CC(Cl)(CC(C1)c1ccccc13)C2)N[C@H]1CC[…`
CHEMBL5180183	P34913	9.40	258.4 Da LogP 3.10 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(NC1=CC=CC1)NC12CC3CC(CC(C3)C1)C2`
CHEMBL5197282	P34913	9.40	421.6 Da LogP 4.29 TPSA 61.4	✓ Ro5	✓ Clean	`CC12CC3CC(NC(=O)NC4CCN(C(=O)C5CC5)CC4)(CC(C1)c1…`
CHEMBL5197431	P34913	9.40	459.7 Da LogP 4.09 TPSA 78.5	✓ Ro5	✓ Clean	`CC(C)S(=O)(=O)N1CCC(NC(=O)NC23CC4CC(C)(CC(C2)c2…`
CHEMBL5204900	P34913	9.40	590.0 Da LogP 6.28 TPSA 95.6	2 viol.	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)CCNc2c3c(n…`
CHEMBL5207628	P34913	9.40	670.2 Da LogP 8.18 TPSA 95.6	2 viol.	✓ Clean	`CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(N…`
CHEMBL5567500	P34913	9.40	526.7 Da LogP 4.05 TPSA 128.8	1 viol.	✓ Clean	`CC12CC3CC(C)(C1)CC(NC(=O)N[C@H]1CC[C@H](Oc4ccc(…`
CHEMBL5591117	P34913	9.40	468.6 Da LogP 3.46 TPSA 110.8	✓ Ro5	✓ Clean	`CC12CC3CC(C)(C1)CC(NC(=O)NC1CCN(C(=O)c4ccc(C(=O…`
CHEMBL562081	P34913	9.40	489.6 Da LogP 3.58 TPSA 97.4	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(S(C…`
CHEMBL5984913	P34913	9.39	536.0 Da LogP 5.24 TPSA 52.7	2 viol.	✓ Clean	`O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)Cc3ccc…`
CHEMBL3327087	P34913	9.36	423.5 Da LogP 3.30 TPSA 87.7	✓ Ro5	✓ Clean	`CCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)C…`
CHEMBL589376	P34913	9.36	404.3 Da LogP 4.62 TPSA 65.4	✓ Ro5	✓ Clean	`N#Cc1ccccc1OC1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1`
CHEMBL5612868	P34914	9.35	497.5 Da LogP 6.14 TPSA 81.7	1 viol.	✓ Clean	`COc1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)c…`
CHEMBL3327068	P34913	9.31	371.4 Da LogP 3.86 TPSA 61.4	✓ Ro5	✓ Clean	`CC(C)CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
CHEMBL4749102	P34913	9.31	375.4 Da LogP 3.61 TPSA 61.4	✓ Ro5	✓ Clean	`CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1`
CHEMBL1766285	P34913	9.30	495.6 Da LogP 4.14 TPSA 119.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)NC3CCCCCC3)cc2-c…`
CHEMBL1818402	P34913	9.30	292.5 Da LogP 4.08 TPSA 41.1	✓ Ro5	✓ Clean	`CCCCCCCNC(=O)NC1C2CC3CC(C2)CC1C3`
CHEMBL2031797	P34913	9.30	396.3 Da LogP 4.38 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2`
CHEMBL2031812	P34913	9.30	362.5 Da LogP 5.57 TPSA 50.4	1 viol.	✓ Clean	`O=C(Nc1ccc(Oc2ccccc2)cc1)NC12CC3CC(CC(C3)C1)C2`
CHEMBL221793	P34913	9.30	348.5 Da LogP 4.54 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(NC1CCCCCC1)N[C@H]1CC[C@@H](Oc2ccc(F)cc2)CC1`
CHEMBL2397137	P34913	9.30	470.9 Da LogP 4.63 TPSA 92.4	✓ Ro5	✓ Clean	`CNC(=O)c1cc(O[C@H]2CC[C@@H](NC(=O)Nc3ccc(Cl)c(C…`
CHEMBL2397138	P34913	9.30	451.4 Da LogP 4.46 TPSA 88.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(…`
CHEMBL2397140	P34913	9.30	469.9 Da LogP 5.23 TPSA 79.5	1 viol.	✓ Clean	`CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C…`
CHEMBL2397141	P34913	9.30	470.9 Da LogP 4.63 TPSA 92.4	✓ Ro5	✓ Clean	`CNC(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C(…`
CHEMBL2397142	P34913	9.30	484.9 Da LogP 4.97 TPSA 83.6	✓ Ro5	✓ Clean	`CN(C)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c…`
CHEMBL2397146	P34913	9.30	470.9 Da LogP 4.63 TPSA 92.4	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)c(C…`
CHEMBL2397147	P34913	9.30	456.8 Da LogP 5.57 TPSA 87.7	1 viol.	✓ Clean	`O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CC[C@H](Oc2c…`
CHEMBL2397149	P34913	9.30	446.4 Da LogP 4.78 TPSA 101.6	✓ Ro5	✓ Clean	`CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c…`
CHEMBL243335	P34913	9.30	386.5 Da LogP 4.78 TPSA 50.4	✓ Ro5	✓ Clean	`O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc…`
CHEMBL244192	P34913	9.30	398.5 Da LogP 4.65 TPSA 59.6	✓ Ro5	✓ Clean	`COc1ccc(O[C@H]2CC[C@@H](NC(=O)NC34CC5CC(CC(C5)C…`
CHEMBL244405	P34913	9.30	412.5 Da LogP 4.34 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@@H](Oc2cc…`
CHEMBL3222118	P34913	9.30	482.6 Da LogP 4.47 TPSA 91.0	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=O)NC34CC5CC(…`
CHEMBL3263297	P34913	9.30	554.9 Da LogP 7.14 TPSA 82.3	2 viol.	✓ Clean	`CC(NC(=O)NCCCCCCCCNC(=O)NC(C)C12CC3CC(CC(C3)C1)…`
CHEMBL3353250	P34913	9.30	513.0 Da LogP 5.75 TPSA 83.6	2 viol.	✓ Clean	`CCN(CC)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl…`
CHEMBL3677982	P34913	9.30	513.9 Da LogP 6.22 TPSA 89.5	2 viol.	✓ Clean	`CC(C)(C)OC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc…`
CHEMBL3677983	P34913	9.30	513.9 Da LogP 6.22 TPSA 89.5	2 viol.	✓ Clean	`CC(C)(C)OC(=O)c1cc(O[C@H]2CC[C@@H](NC(=O)Nc3ccc…`
CHEMBL3677985	P34913	9.30	494.5 Da LogP 4.97 TPSA 92.8	✓ Ro5	✓ Clean	`CCN(CC)C(=O)c1cc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC…`
CHEMBL3677987	P34913	9.30	403.4 Da LogP 5.09 TPSA 74.1	1 viol.	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(C(F)(F)F)c…`
CHEMBL3677988	P34913	9.30	369.9 Da LogP 4.72 TPSA 74.1	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(Cl)cc3)CC2…`
CHEMBL3677989	P34913	9.30	419.4 Da LogP 4.97 TPSA 83.4	✓ Ro5	✓ Clean	`N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)…`
CHEMBL3899098	P34913	9.30	456.8 Da LogP 5.57 TPSA 87.7	1 viol.	✓ Clean	`O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCC(Oc2ccc(C(=O)…`
CHEMBL3901070	P34913	9.30	469.9 Da LogP 5.23 TPSA 79.5	1 viol.	✓ Clean	`CNC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)…`
CHEMBL3928540	P34913	9.30	470.9 Da LogP 4.63 TPSA 92.4	✓ Ro5	✓ Clean	`CNC(=O)c1cc(OC2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c…`
CHEMBL4535555	P34913	9.30	464.6 Da LogP 4.69 TPSA 87.7	✓ Ro5	✓ Clean	`O=C(NC1C2CC3C4CC5CC3C1C(C5)C4C2)N[C@H]1CC[C@H](…`
CHEMBL4749079	P34913	9.30	380.4 Da LogP 3.46 TPSA 77.2	✓ Ro5	✓ Clean	`O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)c2cc[nH]c2)…`
CHEMBL5093683	P34913	9.30	492.6 Da LogP 5.68 TPSA 87.7	1 viol.	✓ Clean	`O=C(NC12CC3CC(F)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C…`
CHEMBL5883141	P34913	9.30	507.4 Da LogP 4.55 TPSA 78.7	1 viol.	✓ Clean	`Cc1noc(C)c1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccc(Cl)cc…`
KC4	P34913	9.30	451.4 Da LogP 4.46 TPSA 88.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(cc1)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC…`

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
ZINC12416741	1.000	212.3 Da LogP 3.33 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccccc1`
ZINC14983580	1.000	244.0 Da LogP 2.17 TPSA 28.7	✓ Ro5	✓ Clean	`Ic1ccc2[nH]ncc2c1`
ZINC15303951	1.000	297.1 Da LogP 2.61 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1Cl)c1ccc(=O)[nH]c1`
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`
ZINC22053355	1.000	231.1 Da LogP 1.27 TPSA 36.4	✓ Ro5	✓ Clean	`CN(CCO)c1ccc(Br)cn1`
ZINC2538713	1.000	245.1 Da LogP 1.61 TPSA 55.1	✓ Ro5	✓ Clean	`O=C(O)Cn1cc(Br)c(C2CC2)n1`
ZINC2577874	1.000	212.0 Da LogP 1.94 TPSA 29.1	✓ Ro5	✓ Clean	`O=C1Cc2ccc(Br)cc2N1`
ZINC3379242	1.000	277.4 Da LogP 2.99 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(-c2csc(N)n2)c(C)n1C[C@H]1CCCO1`
ZINC3379246	1.000	277.4 Da LogP 2.99 TPSA 53.1	✓ Ro5	✓ Clean	`Cc1cc(-c2csc(N)n2)c(C)n1C[C@@H]1CCCO1`
ZINC3379396	1.000	224.3 Da LogP -0.35 TPSA 84.1	✓ Ro5	✓ Clean	`Cn1c(N)c(N2CCCCC2)c(=O)[nH]c1=O`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC36330562	1.000	319.4 Da LogP 2.27 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1`
ZINC365623	1.000	245.4 Da LogP 3.46 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CCCCC1`
ZINC4401896	1.000	316.4 Da LogP 4.03 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(NCCC(c1ccccc1)c1ccccc1)c1cccnc1`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC451523	1.000	247.3 Da LogP 3.60 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC2CCCCC2)cc1`
ZINC45254713	1.000	331.4 Da LogP 3.62 TPSA 68.0	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)NCCC(c2ccccc2)c2ccccc2)cn1`
ZINC458506	1.000	273.4 Da LogP 4.24 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CCCCCCC1`
ZINC458522	1.000	259.4 Da LogP 3.85 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CCCCCC1`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5509004	1.000	316.4 Da LogP 4.03 TPSA 42.0	✓ Ro5	✓ Clean	`O=C(NCCC(c1ccccc1)c1ccccc1)c1ccncc1`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6564525	1.000	290.4 Da LogP 3.45 TPSA 67.6	✓ Ro5	✓ Clean	`CCCCc1nc2[nH]nc(N)c2c2c1CSC(C)(C)C2`
ZINC995229	1.000	315.4 Da LogP 4.64 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1`
ZINC3548194	0.971	233.3 Da LogP 3.21 TPSA 38.3	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)CC2CCCC2)cc1`
ZINC339813	0.970	231.3 Da LogP 3.07 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CCCC1`
ZINC409026	0.944	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccc(NC(=O)Nc2ccccc2)cc1`
ZINC13560472	0.909	280.4 Da LogP 2.12 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2`
ZINC134605900	0.889	305.4 Da LogP 1.88 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CC[C@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1`
ZINC134605924	0.889	305.4 Da LogP 1.88 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CC[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C1`
ZINC89633484	0.889	386.5 Da LogP 3.65 TPSA 66.5	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc1`
ZINC161812	0.882	202.3 Da LogP 0.75 TPSA 52.0	✓ Ro5	✓ Clean	`N#Cc1cccnc1N1CCCNCC1`
ZINC51650	0.853	203.3 Da LogP 2.29 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCCc1ccccc1)NC1CC1`
ZINC12870513	0.851	429.5 Da LogP 3.30 TPSA 95.6	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3C)…`
ZINC427332	0.841	329.4 Da LogP 3.26 TPSA 66.1	✓ Ro5	✓ Clean	`CCN(CC)S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1`
ZINC2780111	0.829	245.4 Da LogP 3.46 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC1CCCCCC1`
ZINC2957671	0.829	259.4 Da LogP 3.85 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC1CCCCCCC1`
ZINC442228	0.829	231.3 Da LogP 3.07 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC1CCCCC1`
ZINC102712860	0.813	438.4 Da LogP 4.80 TPSA 96.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@@H](Oc2ccc…`
ZINC28416	0.810	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1ccccc1NC(=O)Nc1ccccc1`
ZINC312939	0.810	346.4 Da LogP 4.97 TPSA 82.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Nc1cccc(NC(=O)Nc2ccccc2)c1`
ZINC8852200	0.804	332.8 Da LogP 4.50 TPSA 61.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N[C@@H](C)CCc2ccc(O)cc2)cc1Cl`
ZINC8852203	0.804	332.8 Da LogP 4.50 TPSA 61.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)N[C@H](C)CCc2ccc(O)cc2)cc1Cl`
ZINC2181310	0.800	217.3 Da LogP 2.68 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NC1CCCC1`
ZINC4102555	0.800	262.4 Da LogP 2.67 TPSA 67.6	✓ Ro5	✓ Clean	`CCc1nc2[nH]nc(N)c2c2c1CSC(C)(C)C2`
ZINC40526006	0.795	329.3 Da LogP 2.84 TPSA 61.4	✓ Ro5	✓ Clean	`CC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1`
ZINC197900	0.794	266.3 Da LogP 1.73 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2`
ZINC409014	0.793	338.2 Da LogP 4.60 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1`

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.