Compound detail

SMILES: O=c1ccc2ccc(F)c3c2n1C[C@H]3C[N@H+]1CC[C@H]([NH2+]Cc2cc3ccccc3o2)CC1

Formula: C26H28FN3O2+2 | MW: 433.52700000000016

LogP: 1.7949 | TPSA: 56.19

HBA/HBD: 2/2 | RotB: 5

InChIKey: DTOVFHWKBCVZPD-LJQANCHMSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Benzene Clear highlight

Bio motif

H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Fluorine

Ring system

Benzene ×2 Pyridine Quinoline Furan Piperidine Benzofuran Pipecolinyl ring

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.920232	-
DOCK_BASE_INTER_RANK	-0.593808	-
DOCK_BASE_INTER_RANK	-0.698753	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	2.628213	-
DOCK_FINAL_RANK	4.670517	-
DOCK_FINAL_RANK	3.457529	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA244	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS52	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLY13	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY49	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE339	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR335	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR370	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL53	1	-
DOCK_IFP::A:VAL58	1	-
DOCK_IFP::D:HIS267	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.656179	-
DOCK_MAX_CLASH_OVERLAP	0.656451	-
DOCK_MAX_CLASH_OVERLAP	0.656267	-
DOCK_POSE_COUNT	5	-
DOCK_POSE_COUNT	5	-
DOCK_POSE_COUNT	4	-
DOCK_PRE_RANK	2.409354	-
DOCK_PRE_RANK	4.129132	-
DOCK_PRE_RANK	3.375457	-
DOCK_PRIMARY_POSE_ID	10863	-
DOCK_PRIMARY_POSE_ID	28667	-
DOCK_PRIMARY_POSE_ID	42636	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T14	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T18	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:ALA244;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:THR241;A:TYR370;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58	-
DOCK_SCAFFOLD	O=c1ccc2cccc3c2n1CC3C[NH+]1CCC([NH2+]Cc2cc3ccccc3o2)CC1	-
DOCK_SCAFFOLD	O=c1ccc2cccc3c2n1CC3C[NH+]1CCC([NH2+]Cc2cc3ccccc3o2)CC1	-
DOCK_SCAFFOLD	O=c1ccc2cccc3c2n1CC3C[NH+]1CCC([NH2+]Cc2cc3ccccc3o2)CC1	-
DOCK_SCORE	-27.034600	-
DOCK_SCORE	-14.430500	-
DOCK_SCORE	-21.577500	-
DOCK_SCORE_INTER	-29.447400	-
DOCK_SCORE_INTER	-19.001800	-
DOCK_SCORE_INTER	-22.360100	-
DOCK_SCORE_INTER_KCAL	-7.033394	-
DOCK_SCORE_INTER_KCAL	-4.538504	-
DOCK_SCORE_INTER_KCAL	-5.340620	-
DOCK_SCORE_INTER_NORM	-0.920232	-
DOCK_SCORE_INTER_NORM	-0.593808	-
DOCK_SCORE_INTER_NORM	-0.698753	-
DOCK_SCORE_INTRA	2.412830	-
DOCK_SCORE_INTRA	4.571350	-
DOCK_SCORE_INTRA	0.782601	-
DOCK_SCORE_INTRA_KCAL	0.576295	-
DOCK_SCORE_INTRA_KCAL	1.091849	-
DOCK_SCORE_INTRA_KCAL	0.186921	-
DOCK_SCORE_INTRA_NORM	0.075401	-
DOCK_SCORE_INTRA_NORM	0.142855	-
DOCK_SCORE_INTRA_NORM	0.024456	-
DOCK_SCORE_KCAL	-6.457106	-
DOCK_SCORE_KCAL	-3.446667	-
DOCK_SCORE_KCAL	-5.153700	-
DOCK_SCORE_NORM	-0.844831	-
DOCK_SCORE_NORM	-0.450953	-
DOCK_SCORE_NORM	-0.674296	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T14_top1000.sdf	-
DOCK_SOURCE_FILE	results_T18_top1000.sdf	-
DOCK_SOURCE_FORMULA	C26H28FN3O2+2	-
DOCK_SOURCE_FORMULA	C26H28FN3O2+2	-
DOCK_SOURCE_FORMULA	C26H28FN3O2+2	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBA	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_HEAVY_ATOMS	32.000000	-
DOCK_SOURCE_LOGP	1.794900	-
DOCK_SOURCE_LOGP	1.794900	-
DOCK_SOURCE_LOGP	1.794900	-
DOCK_SOURCE_MW	433.527000	-
DOCK_SOURCE_MW	433.527000	-
DOCK_SOURCE_MW	433.527000	-
DOCK_SOURCE_NAME	KB_chagas_34	-
DOCK_SOURCE_NAME	KB_chagas_34	-
DOCK_SOURCE_NAME	KB_chagas_34	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	56.190000	-
DOCK_SOURCE_TPSA	56.190000	-
DOCK_SOURCE_TPSA	56.190000	-
DOCK_STRAIN_DELTA	15.647641	-
DOCK_STRAIN_DELTA	21.023086	-
DOCK_STRAIN_DELTA	13.367865	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T07	-
DOCK_TARGET	T14	-
DOCK_TARGET	T18	-
EXACT_MASS	433.21545819617995	Da
FORMULA	C26H28FN3O2+2	-
HBA	2	-
HBD	2	-
LOGP	1.7949	-
MOL_WEIGHT	433.52700000000016	g/mol
QED_SCORE	0.5043844158372893	-
ROTATABLE_BONDS	5	-
TPSA	56.19	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T07	T07	dockmulti_91311c650f2e_T07	5 native pose available	2.628212829965432	-27.0346	14	0.74	-	Best pose
T18	T18	dockmulti_91311c650f2e_T18	4 native pose available	3.457529237564331	-21.5775	10	0.77	-	Best pose
T14	T14	dockmulti_91311c650f2e_T14	5 native pose available	4.6705171783826085	-14.4305	6	0.40	-	Best pose

T07 — T07 5 poses · report dockmulti_91311c650f2e_T07

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
425	2.628212829965432	-0.920232	-27.0346	1	18	14	0.74	0.00	0.00	0.20	-	no	geometry warning; 12 clashes; 2 protein contact clashes; moderate strain Δ 15.6	Open pose
428	2.8453304328667435	-0.924444	-27.5066	2	18	14	0.74	0.17	0.20	0.40	-	no	geometry warning; 12 clashes; 3 protein contact clashes; moderate strain Δ 13.8	Open pose
427	3.4946831611465887	-0.905103	-25.5097	1	16	14	0.74	0.00	0.00	0.20	-	no	geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 15.6	Open pose
426	3.7259228117587933	-0.934481	-26.0996	1	18	14	0.74	0.00	0.00	0.20	-	no	geometry warning; 12 clashes; 3 protein contact clashes; high strain Δ 29.9	Open pose
429	4.557907944990918	-0.982697	-28.5447	2	18	14	0.74	0.00	0.00	0.20	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.6	Open pose

T18 — T18 4 poses · report dockmulti_91311c650f2e_T18

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
549	3.457529237564331	-0.698753	-21.5775	3	15	10	0.77	-	-	-	-	no	geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 13.4	Open pose
551	4.99666084728087	-0.602868	-17.9818	3	15	10	0.77	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash	Open pose
552	5.51605662283569	-0.602072	-18.0385	3	13	8	0.62	-	-	-	-	yes	excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 20.8	Open pose
550	6.678794562632069	-0.629804	-16.8528	2	13	8	0.62	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 26.7	Open pose

T14 — T14 5 poses · report dockmulti_91311c650f2e_T14

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
646	4.6705171783826085	-0.593808	-14.4305	4	10	6	0.40	0.50	0.60	0.60	-	no	geometry warning; 13 clashes; 6 protein contact clashes; high strain Δ 21.0	Open pose
649	5.270573537667395	-0.622043	-17.9812	2	16	9	0.60	0.17	0.20	0.20	-	no	geometry warning; 11 clashes; 10 protein contact clashes; high strain Δ 20.9	Open pose
645	6.486326724507455	-0.649781	-18.6579	2	17	9	0.60	0.17	0.20	0.20	-	no	geometry warning; 11 clashes; 14 protein contact clashes; moderate strain Δ 19.5	Open pose
647	6.433536231007473	-0.64547	-18.824	2	17	9	0.60	0.17	0.20	0.20	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash	Open pose
648	7.984759721304229	-0.602121	-14.9534	4	13	8	0.53	0.00	0.20	0.20	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; moderate strain Δ 14.3	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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⚗ AI Structural Analysis

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Edit compound

KB_chagas_34

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis