FAIRMol

ulfkktlib_2878

ID 2644

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (5)
2D structure

SMILES: NNC(=O)[C@@H](NC(=O)c1ccccc1)c1[nH+]ccc2ccccc12

Formula: C18H17N4O2+ | MW: 321.36

LogP: 1.1148999999999998 | TPSA: 98.36

HBA/HBD: 3/3 | RotB: 4

InChIKey: ALDCUXFGOGFOKE-INIZCTEOSA-O

Recognized patterns

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

Bio motif

Peptide backbone Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base Metal chelator ×2 Retro-amide

Functional group

Carbonyl ×2 Amide ×2 Secondary amine Hydrazine

Ring system

Benzene ×2 Pyridine Isoquinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.406980-
DOCK_BASE_INTER_RANK-1.211060-
DOCK_BASE_INTER_RANK-1.249850-
DOCK_BASE_INTER_RANK-0.993582-
DOCK_BASE_INTER_RANK-1.116170-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID12-
DOCK_FINAL_RANK3.512755-
DOCK_FINAL_RANK2.422190-
DOCK_FINAL_RANK3.669644-
DOCK_FINAL_RANK3.523891-
DOCK_FINAL_RANK2.336577-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE511-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR441-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL471-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.610586-
DOCK_MAX_CLASH_OVERLAP0.610556-
DOCK_MAX_CLASH_OVERLAP0.610567-
DOCK_MAX_CLASH_OVERLAP0.610620-
DOCK_MAX_CLASH_OVERLAP0.610659-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.328242-
DOCK_PRE_RANK3.616051-
DOCK_PRE_RANK2.271599-
DOCK_PRE_RANK3.459918-
DOCK_PRE_RANK3.489394-
DOCK_PRIMARY_POSE_ID9821-
DOCK_PRIMARY_POSE_ID10483-
DOCK_PRIMARY_POSE_ID14423-
DOCK_PRIMARY_POSE_ID3599-
DOCK_PRIMARY_POSE_ID7599-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t12-
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_RESIDUE_CONTACTSA:ALA34;A:ASP54;A:GLU50;A:ILE160;A:ILE47;A:ILE51;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TRP49;A:TYR166;A:VAL32;A:VAL33-
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:ALA158;A:ALA24;A:ASN126;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:ILE46;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:PRO50;B:SER74;B:TYR49;B:VAL47-
DOCK_SCAFFOLDO=C(NCc1[nH+]ccc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1[nH+]ccc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1[nH+]ccc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1[nH+]ccc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NCc1[nH+]ccc2ccccc12)c1ccccc1-
DOCK_SCORE-28.051500-
DOCK_SCORE-26.086400-
DOCK_SCORE-23.890400-
DOCK_SCORE-29.724500-
DOCK_SCORE-33.531300-
DOCK_SCORE_INTER-33.767400-
DOCK_SCORE_INTER-29.065500-
DOCK_SCORE_INTER-26.788000-
DOCK_SCORE_INTER-23.846000-
DOCK_SCORE_INTER-29.996400-
DOCK_SCORE_INTER_KCAL-6.398207-
DOCK_SCORE_INTER_KCAL-8.065208-
DOCK_SCORE_INTER_KCAL-5.695522-
DOCK_SCORE_INTER_KCAL-7.164520-
DOCK_SCORE_INTER_KCAL-6.942178-
DOCK_SCORE_INTER_NORM-1.211060-
DOCK_SCORE_INTER_NORM-1.116170-
DOCK_SCORE_INTER_NORM-1.249850-
DOCK_SCORE_INTER_NORM-0.993582-
DOCK_SCORE_INTER_NORM-1.406980-
DOCK_SCORE_INTRA0.236134-
DOCK_SCORE_INTRA0.271937-
DOCK_SCORE_INTRA0.701642-
DOCK_SCORE_INTRA1.014000-
DOCK_SCORE_INTRA-0.044430-
DOCK_SCORE_INTRA_KCAL0.064951-
DOCK_SCORE_INTRA_KCAL0.056400-
DOCK_SCORE_INTRA_KCAL0.167584-
DOCK_SCORE_INTRA_KCAL-0.010612-
DOCK_SCORE_INTRA_KCAL0.242190-
DOCK_SCORE_INTRA_NORM0.011331-
DOCK_SCORE_INTRA_NORM-0.001851-
DOCK_SCORE_INTRA_NORM0.009839-
DOCK_SCORE_INTRA_NORM0.042250-
DOCK_SCORE_INTRA_NORM0.029235-
DOCK_SCORE_KCAL-8.008817-
DOCK_SCORE_KCAL-6.699989-
DOCK_SCORE_KCAL-5.706126-
DOCK_SCORE_KCAL-7.099578-
DOCK_SCORE_KCAL-6.230632-
DOCK_SCORE_NORM-1.238520-
DOCK_SCORE_NORM-1.086930-
DOCK_SCORE_NORM-0.995433-
DOCK_SCORE_NORM-1.397140-
DOCK_SCORE_NORM-1.168810-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
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_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H17N4O2+-
DOCK_SOURCE_FORMULAC18H17N4O2+-
DOCK_SOURCE_FORMULAC18H17N4O2+-
DOCK_SOURCE_FORMULAC18H17N4O2+-
DOCK_SOURCE_FORMULAC18H17N4O2+-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.114900-
DOCK_SOURCE_LOGP1.114900-
DOCK_SOURCE_LOGP1.114900-
DOCK_SOURCE_LOGP1.114900-
DOCK_SOURCE_LOGP1.114900-
DOCK_SOURCE_MW321.360000-
DOCK_SOURCE_MW321.360000-
DOCK_SOURCE_MW321.360000-
DOCK_SOURCE_MW321.360000-
DOCK_SOURCE_MW321.360000-
DOCK_SOURCE_NAMEulfkktlib_2878-
DOCK_SOURCE_NAMEulfkktlib_2878-
DOCK_SOURCE_NAMEulfkktlib_2878-
DOCK_SOURCE_NAMEulfkktlib_2878-
DOCK_SOURCE_NAMEulfkktlib_2878-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA98.360000-
DOCK_SOURCE_TPSA98.360000-
DOCK_SOURCE_TPSA98.360000-
DOCK_SOURCE_TPSA98.360000-
DOCK_SOURCE_TPSA98.360000-
DOCK_STRAIN_DELTA26.396609-
DOCK_STRAIN_DELTA41.670262-
DOCK_STRAIN_DELTA36.506398-
DOCK_STRAIN_DELTA53.476579-
DOCK_STRAIN_DELTA36.146765-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT12-
DOCK_TARGETT22-
DOCK_TARGETT06-
DOCK_TARGETT16-
EXACT_MASS321.13460220409Da
FORMULAC18H17N4O2+-
HBA3-
HBD3-
LOGP1.1148999999999998-
MOL_WEIGHT321.36g/mol
QED_SCORE0.3813103947604967-
ROTATABLE_BONDS4-
TPSA98.36A^2

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
T16 T16 selection_import_t16 1
native pose available
 2.336576632518359 -28.0515 7 0.58 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.422189659188106 -29.7245 8 0.62 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.5127554901951803 -23.8904 15 0.71 - Best pose
T22 T22 selection_import_t22 1
native pose available
 3.5238914791246962 -33.5313 16 0.76 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.669644269089665 -26.0864 13 0.81 - Best pose
T16 — T16 1 poses · report selection_import_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
318 2.336576632518359 -1.21106 -28.0515 9 14 7 0.58 - - - - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 41.7 Open pose
T15 — T15 1 poses · report selection_import_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
335 2.422189659188106 -1.24985 -29.7245 10 14 8 0.62 - - - - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 53.5 Open pose
T06 — T06 1 poses · report selection_import_t06
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
213 3.5127554901951803 -0.993582 -23.8904 7 17 15 0.71 0.40 0.25 0.25 - no geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.1 Open pose
T22 — T22 1 poses · report selection_import_t22
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
185 3.5238914791246962 -1.40698 -33.5313 9 20 16 0.76 0.33 0.36 0.36 - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 26.4 Open pose
T12 — T12 1 poses · report selection_import_t12
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
147 3.669644269089665 -1.11617 -26.0864 9 19 13 0.81 0.17 0.20 0.30 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 36.5 Open pose
Loading PharmaFP-250 analysis…

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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