FAIRMol

KB_chagas_60

ID 1901

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (18)
2D structure

SMILES: Cc1ccc2ccc([C@@H](Nc3cccc[nH+]3)c3cccnc3)c(O)c2[nH+]1

Formula: C21H20N4O+2 | MW: 344.4180000000001

LogP: 3.07852 | TPSA: 73.43

HBA/HBD: 3/2 | RotB: 4

InChIKey: OFMIIQLTLSPRQI-IBGZPJMESA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Ionizable base Clear highlight

Bio motif

H-bond acceptor N ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Secondary amine Phenol

Ring system

Benzene Pyridine ×3 Quinoline
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.879739-
DOCK_BASE_INTER_RANK-0.802054-
DOCK_BASE_INTER_RANK-0.869828-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.696740-
DOCK_FINAL_RANK4.126950-
DOCK_FINAL_RANK4.442127-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.652035-
DOCK_MAX_CLASH_OVERLAP0.652280-
DOCK_MAX_CLASH_OVERLAP0.652181-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK3.564291-
DOCK_PRE_RANK3.979743-
DOCK_PRE_RANK4.345816-
DOCK_PRIMARY_POSE_ID15774-
DOCK_PRIMARY_POSE_ID31526-
DOCK_PRIMARY_POSE_ID35150-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_SCAFFOLDc1ccc(NC(c2cccnc2)c2ccc3ccc[nH+]c3c2)[nH+]c1-
DOCK_SCAFFOLDc1ccc(NC(c2cccnc2)c2ccc3ccc[nH+]c3c2)[nH+]c1-
DOCK_SCAFFOLDc1ccc(NC(c2cccnc2)c2ccc3ccc[nH+]c3c2)[nH+]c1-
DOCK_SCORE-20.064800-
DOCK_SCORE-20.915500-
DOCK_SCORE-22.419300-
DOCK_SCORE_INTER-22.873200-
DOCK_SCORE_INTER-20.853400-
DOCK_SCORE_INTER-22.615500-
DOCK_SCORE_INTER_KCAL-5.463172-
DOCK_SCORE_INTER_KCAL-4.980751-
DOCK_SCORE_INTER_KCAL-5.401622-
DOCK_SCORE_INTER_NORM-0.879739-
DOCK_SCORE_INTER_NORM-0.802054-
DOCK_SCORE_INTER_NORM-0.869828-
DOCK_SCORE_INTRA2.808420-
DOCK_SCORE_INTRA-0.064893-
DOCK_SCORE_INTRA0.196266-
DOCK_SCORE_INTRA_KCAL0.670780-
DOCK_SCORE_INTRA_KCAL-0.015499-
DOCK_SCORE_INTRA_KCAL0.046877-
DOCK_SCORE_INTRA_NORM0.108016-
DOCK_SCORE_INTRA_NORM-0.002496-
DOCK_SCORE_INTRA_NORM0.007549-
DOCK_SCORE_KCAL-4.792397-
DOCK_SCORE_KCAL-4.995584-
DOCK_SCORE_KCAL-5.354760-
DOCK_SCORE_NORM-0.771723-
DOCK_SCORE_NORM-0.804442-
DOCK_SCORE_NORM-0.862280-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.002797-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000108-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC21H20N4O+2-
DOCK_SOURCE_FORMULAC21H20N4O+2-
DOCK_SOURCE_FORMULAC21H20N4O+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.078520-
DOCK_SOURCE_LOGP3.078520-
DOCK_SOURCE_LOGP3.078520-
DOCK_SOURCE_MW344.418000-
DOCK_SOURCE_MW344.418000-
DOCK_SOURCE_MW344.418000-
DOCK_SOURCE_NAMEKB_chagas_60-
DOCK_SOURCE_NAMEKB_chagas_60-
DOCK_SOURCE_NAMEKB_chagas_60-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA73.430000-
DOCK_SOURCE_TPSA73.430000-
DOCK_SOURCE_TPSA73.430000-
DOCK_STRAIN_DELTA30.874145-
DOCK_STRAIN_DELTA14.453451-
DOCK_STRAIN_DELTA13.605195-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT09-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS344.16261410018Da
FORMULAC21H20N4O+2-
HBA3-
HBD2-
LOGP3.07852-
MOL_WEIGHT344.4180000000001g/mol
QED_SCORE0.5974144016577612-
ROTATABLE_BONDS4-
TPSA73.43A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 4.126949655751951 -20.9155 8 0.62 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 10
native pose available
 4.442127419153464 -22.4193 7 0.58 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 4.6967396467328895 -20.0648 16 0.76 - Best pose
T15 — T15 4 poses · report dockmulti_91311c650f2e_T15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
684 4.126949655751951 -0.802054 -20.9155 3 14 8 0.62 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 14.5 Open pose
682 5.3409705915753865 -0.886587 -22.6365 6 11 8 0.62 - - - - no geometry warning; 12 clashes; 12 protein contact clashes; moderate strain Δ 13.8 Open pose
681 5.435405864147437 -0.877066 -23.1584 7 12 9 0.69 - - - - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 22.1 Open pose
683 7.380844147853861 -0.899879 -22.1137 5 14 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 24.5 Open pose
T16 — T16 10 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
509 4.442127419153464 -0.869828 -22.4193 4 14 7 0.58 - - - - no geometry warning; 13 clashes; 8 protein contact clashes; moderate strain Δ 13.6 Open pose
502 4.459625369697946 -0.720483 -16.9957 3 13 6 0.50 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; moderate strain Δ 14.9 Open pose
506 4.642331753973742 -0.838657 -20.5064 3 11 7 0.58 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 35.9 Open pose
504 5.400861439958677 -0.923104 -24.3267 6 13 7 0.58 - - - - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 23.4 Open pose
500 6.599375914172575 -0.92522 -22.1839 6 14 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 38.2 Open pose
507 6.822756653848135 -0.905306 -22.7503 7 13 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 34.8 Open pose
505 7.057717317271231 -0.947249 -23.4393 8 15 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 26.2 Open pose
508 7.736132972799794 -0.868923 -22.3996 9 15 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 20.5 Open pose
501 8.132924303026748 -0.834345 -14.6208 5 13 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 43.0 Open pose
503 9.329805460369716 -0.877498 -20.9824 4 12 7 0.58 - - - - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 21.8 Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
577 4.6967396467328895 -0.879739 -20.0648 3 17 16 0.76 0.14 0.17 0.17 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 30.9 Open pose
579 6.301559025263045 -0.867451 -21.1226 3 17 16 0.76 0.14 0.17 0.17 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 26.9 Open pose
578 8.008660139159838 -0.874426 -20.0298 3 18 15 0.71 0.14 0.17 0.17 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 32.0 Open pose
576 9.084500723001732 -0.966043 -23.2711 1 19 16 0.76 0.14 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 27.9 Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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