Compound detail

SMILES: C[C@H](c1ccc2c(c1)CCCC2)N(C)c1ncc2c(N)nc(N)[nH+]c2n1

Formula: C19H24N7+ | MW: 350.4500000000002

LogP: 2.0795 | TPSA: 108.08999999999999

HBA/HBD: 6/2 | RotB: 3

InChIKey: KXSXIFFPCDJUPY-LLVKDONJSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2 P-gp efflux flag

Functional group

Primary amine ×2 Tertiary amine

Ring system

Benzene Pyrimidine ×2

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.220000	-
DOCK_BASE_INTER_RANK	-1.193350	-
DOCK_BASE_INTER_RANK	-0.796002	-
DOCK_BASE_INTER_RANK	-0.835454	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	6	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	14	-
DOCK_FINAL_RANK	3.076796	-
DOCK_FINAL_RANK	2.670381	-
DOCK_FINAL_RANK	3.528540	-
DOCK_FINAL_RANK	3.773749	-
DOCK_GEOMETRY_ALERT	warning	-
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_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.661660	-
DOCK_MAX_CLASH_OVERLAP	0.661625	-
DOCK_MAX_CLASH_OVERLAP	0.661724	-
DOCK_MAX_CLASH_OVERLAP	0.661520	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	3	-
DOCK_POSE_COUNT	6	-
DOCK_PRE_RANK	2.792641	-
DOCK_PRE_RANK	2.530486	-
DOCK_PRE_RANK	2.454720	-
DOCK_PRE_RANK	3.594267	-
DOCK_PRIMARY_POSE_ID	10782	-
DOCK_PRIMARY_POSE_ID	12977	-
DOCK_PRIMARY_POSE_ID	34711	-
DOCK_RANKING_MODE	inter_strain_penalized	-
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_T08	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T16	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T16	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TRP92;A:TYR210;A:VAL88	-
DOCK_SCAFFOLD	c1ncc2cnc(NCc3ccc4c(c3)CCCC4)nc2[nH+]1	-
DOCK_SCAFFOLD	c1ncc2cnc(NCc3ccc4c(c3)CCCC4)nc2[nH+]1	-
DOCK_SCAFFOLD	c1ncc2cnc(NCc3ccc4c(c3)CCCC4)nc2[nH+]1	-
DOCK_SCAFFOLD	c1ncc2cnc(NCc3ccc4c(c3)CCCC4)nc2[nH+]1	-
DOCK_SCORE	-33.032300	-
DOCK_SCORE	-31.666100	-
DOCK_SCORE	-22.686000	-
DOCK_SCORE	-23.444600	-
DOCK_SCORE_INTER	-31.720000	-
DOCK_SCORE_INTER	-31.027100	-
DOCK_SCORE_INTER	-20.696100	-
DOCK_SCORE_INTER	-21.721800	-
DOCK_SCORE_INTER_KCAL	-7.576195	-
DOCK_SCORE_INTER_KCAL	-7.410699	-
DOCK_SCORE_INTER_KCAL	-4.943181	-
DOCK_SCORE_INTER_KCAL	-5.188165	-
DOCK_SCORE_INTER_NORM	-1.220000	-
DOCK_SCORE_INTER_NORM	-1.193350	-
DOCK_SCORE_INTER_NORM	-0.796002	-
DOCK_SCORE_INTER_NORM	-0.835454	-
DOCK_SCORE_INTRA	-1.312300	-
DOCK_SCORE_INTRA	-0.638957	-
DOCK_SCORE_INTRA	-1.989920	-
DOCK_SCORE_INTRA	-1.722840	-
DOCK_SCORE_INTRA_KCAL	-0.313438	-
DOCK_SCORE_INTRA_KCAL	-0.152612	-
DOCK_SCORE_INTRA_KCAL	-0.475284	-
DOCK_SCORE_INTRA_KCAL	-0.411493	-
DOCK_SCORE_INTRA_NORM	-0.050473	-
DOCK_SCORE_INTRA_NORM	-0.024575	-
DOCK_SCORE_INTRA_NORM	-0.076536	-
DOCK_SCORE_INTRA_NORM	-0.066263	-
DOCK_SCORE_KCAL	-7.889633	-
DOCK_SCORE_KCAL	-7.563321	-
DOCK_SCORE_KCAL	-5.418460	-
DOCK_SCORE_KCAL	-5.599649	-
DOCK_SCORE_NORM	-1.270470	-
DOCK_SCORE_NORM	-1.217930	-
DOCK_SCORE_NORM	-0.872538	-
DOCK_SCORE_NORM	-0.901717	-
DOCK_SCORE_RESTR	0.000000	-
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_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	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_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T08_top1000.sdf	-
DOCK_SOURCE_FILE	results_T16_top1000.sdf	-
DOCK_SOURCE_FILE	results_T16_top1000.sdf	-
DOCK_SOURCE_FORMULA	C19H24N7+	-
DOCK_SOURCE_FORMULA	C19H24N7+	-
DOCK_SOURCE_FORMULA	C19H24N7+	-
DOCK_SOURCE_FORMULA	C19H24N7+	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_HEAVY_ATOMS	26.000000	-
DOCK_SOURCE_LOGP	2.079500	-
DOCK_SOURCE_LOGP	2.079500	-
DOCK_SOURCE_LOGP	2.079500	-
DOCK_SOURCE_LOGP	2.079500	-
DOCK_SOURCE_MW	350.450000	-
DOCK_SOURCE_MW	350.450000	-
DOCK_SOURCE_MW	350.450000	-
DOCK_SOURCE_MW	350.450000	-
DOCK_SOURCE_NAME	KB_Leish_36	-
DOCK_SOURCE_NAME	OHD_Leishmania_376	-
DOCK_SOURCE_NAME	KB_Leish_36	-
DOCK_SOURCE_NAME	OHD_Leishmania_376	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	108.090000	-
DOCK_SOURCE_TPSA	108.090000	-
DOCK_SOURCE_TPSA	108.090000	-
DOCK_SOURCE_TPSA	108.090000	-
DOCK_STRAIN_DELTA	16.735920	-
DOCK_STRAIN_DELTA	14.331588	-
DOCK_STRAIN_DELTA	29.896996	-
DOCK_STRAIN_DELTA	14.991372	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T16	-
DOCK_TARGET	T16	-
EXACT_MASS	350.20877018809	Da
FORMULA	C19H24N7+	-
HBA	6	-
HBD	2	-
LOGP	2.0795	-
MOL_WEIGHT	350.4500000000002	g/mol
QED_SCORE	0.7485349169439725	-
ROTATABLE_BONDS	3	-
TPSA	108.08999999999999	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
T08	T08	dockmulti_91311c650f2e_T08	3 native pose available	2.6703811193531375	-31.6661	15	0.79	-	Best pose
T07	T07	dockmulti_91311c650f2e_T07	6 native pose available	3.076795751285623	-33.0323	14	0.74	-	Best pose
T16	T16	dockmulti_91311c650f2e_T16	6 native pose available	3.5285402261316543	-22.686	11	0.92	-	Best pose

T08 — T08 3 poses · report dockmulti_91311c650f2e_T08

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
124	2.6703811193531375	-1.19335	-31.6661	3	15	15	0.79	0.50	0.40	0.40	-	no	geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 14.3	Open pose
125	3.0125821971341553	-1.27335	-33.0563	5	16	15	0.79	0.67	0.60	0.60	-	no	geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 17.8	Open pose
126	3.229832390803918	-1.3032	-33.8634	6	17	16	0.84	0.67	0.60	0.60	-	no	geometry warning; 14 clashes; 4 protein contact clashes; moderate strain Δ 18.7	Open pose

T07 — T07 6 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
344	3.076795751285623	-1.22	-33.0323	7	15	14	0.74	0.50	0.40	0.40	-	no	geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 16.7	Open pose
346	3.166933847843848	-1.22889	-33.2731	7	16	15	0.79	0.50	0.40	0.40	-	no	geometry warning; 13 clashes; 4 protein contact clashes; moderate strain Δ 18.3	Open pose
345	3.6233898066763803	-1.13311	-29.5629	7	16	15	0.79	0.50	0.40	0.60	-	no	geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 15.4	Open pose
347	4.402562706318352	-1.17495	-31.2717	9	17	16	0.84	0.67	0.60	0.80	-	no	geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 18.2	Open pose
348	4.614801602740169	-1.16741	-30.0415	10	17	15	0.79	0.67	0.60	0.80	-	no	geometry warning; 14 clashes; 8 protein contact clashes; moderate strain Δ 18.5	Open pose
343	6.09996248470212	-1.22648	-30.9466	4	16	15	0.79	0.50	0.40	0.40	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 30.2	Open pose

T16 — T16 6 poses · report dockmulti_91311c650f2e_T16

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
407	3.5285402261316543	-0.796002	-22.686	3	15	11	0.92	-	-	-	-	no	geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 29.9	Open pose
70	3.773748892827031	-0.835454	-23.4446	3	16	11	0.92	-	-	-	-	no	geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 15.0	Open pose
71	4.24537012932554	-0.753977	-20.6512	4	11	6	0.50	-	-	-	-	no	geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 22.1	Open pose
409	5.670478116208788	-0.86718	-22.6639	7	12	7	0.58	-	-	-	-	no	geometry warning; 12 clashes; 9 protein contact clashes; high strain Δ 30.2	Open pose
406	5.561789232332192	-0.673009	-20.6308	6	10	6	0.50	-	-	-	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 23.8	Open pose
408	7.3877144503744105	-0.845241	-23.1007	4	13	7	0.58	-	-	-	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 22.8	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_Leish_36

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