FAIRMol

TC410

ID 1810

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

SMILES: O[C@H](c1cn(Cc2c[nH]c3nc(NC4CC4)ccc23)nn1)c1ccco1

Formula: C18H18N6O2 | MW: 350.38200000000006

LogP: 2.4517000000000007 | TPSA: 104.79

HBA/HBD: 6/3 | RotB: 6

InChIKey: FVJJQVDDPNTILG-QGZVFWFLSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×3 Ionizable base

Functional group

Secondary amine Alcohol

Ring system

Pyridine Furan Pyrrole Cyclopropane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.024680-
DOCK_BASE_INTER_RANK-0.910422-
DOCK_BASE_INTER_RANK-0.962997-
DOCK_BASE_INTER_RANK-0.825316-
DOCK_BASE_INTER_RANK-0.804169-
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_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT3.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.461831-
DOCK_FINAL_RANK1.741257-
DOCK_FINAL_RANK3.291172-
DOCK_FINAL_RANK0.905890-
DOCK_FINAL_RANK2.587230-
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:ALA151-
DOCK_IFP::A:ALA3341-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
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_OVERLAP0.691196-
DOCK_MAX_CLASH_OVERLAP0.691225-
DOCK_MAX_CLASH_OVERLAP0.691344-
DOCK_MAX_CLASH_OVERLAP0.691248-
DOCK_MAX_CLASH_OVERLAP0.691274-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.420610-
DOCK_PRE_RANK1.710058-
DOCK_PRE_RANK3.258098-
DOCK_PRE_RANK0.880211-
DOCK_PRE_RANK2.560161-
DOCK_PRIMARY_POSE_ID2278-
DOCK_PRIMARY_POSE_ID6266-
DOCK_PRIMARY_POSE_ID9066-
DOCK_PRIMARY_POSE_ID11775-
DOCK_PRIMARY_POSE_ID13162-
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_t04-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR191;A:TYR194-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA334;A:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:THR397;A:THR463-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCAFFOLDc1coc(Cc2cn(Cc3c[nH]c4nc(NC5CC5)ccc34)nn2)c1-
DOCK_SCORE-25.087900-
DOCK_SCORE-20.838100-
DOCK_SCORE-24.147500-
DOCK_SCORE-16.806400-
DOCK_SCORE-19.347500-
DOCK_SCORE_INTER-26.641600-
DOCK_SCORE_INTER-23.671000-
DOCK_SCORE_INTER-25.037900-
DOCK_SCORE_INTER-21.458200-
DOCK_SCORE_INTER-20.908400-
DOCK_SCORE_INTER_KCAL-6.363240-
DOCK_SCORE_INTER_KCAL-5.653724-
DOCK_SCORE_INTER_KCAL-5.980202-
DOCK_SCORE_INTER_KCAL-5.125205-
DOCK_SCORE_INTER_KCAL-4.993888-
DOCK_SCORE_INTER_NORM-1.024680-
DOCK_SCORE_INTER_NORM-0.910422-
DOCK_SCORE_INTER_NORM-0.962997-
DOCK_SCORE_INTER_NORM-0.825316-
DOCK_SCORE_INTER_NORM-0.804169-
DOCK_SCORE_INTRA1.553720-
DOCK_SCORE_INTRA2.798210-
DOCK_SCORE_INTRA0.890459-
DOCK_SCORE_INTRA4.651850-
DOCK_SCORE_INTRA1.560850-
DOCK_SCORE_INTRA_KCAL0.371100-
DOCK_SCORE_INTRA_KCAL0.668341-
DOCK_SCORE_INTRA_KCAL0.212683-
DOCK_SCORE_INTRA_KCAL1.111076-
DOCK_SCORE_INTRA_KCAL0.372803-
DOCK_SCORE_INTRA_NORM0.059758-
DOCK_SCORE_INTRA_NORM0.107624-
DOCK_SCORE_INTRA_NORM0.034248-
DOCK_SCORE_INTRA_NORM0.178917-
DOCK_SCORE_INTRA_NORM0.060033-
DOCK_SCORE_KCAL-5.992145-
DOCK_SCORE_KCAL-4.977097-
DOCK_SCORE_KCAL-5.767534-
DOCK_SCORE_KCAL-4.014141-
DOCK_SCORE_KCAL-4.621073-
DOCK_SCORE_NORM-0.964919-
DOCK_SCORE_NORM-0.801466-
DOCK_SCORE_NORM-0.928748-
DOCK_SCORE_NORM-0.646398-
DOCK_SCORE_NORM-0.744136-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.034655-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.001333-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_FORMULAC18H18N6O2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_LOGP2.451700-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_MW350.382000-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_NAMETC410-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_SOURCE_TPSA104.790000-
DOCK_STRAIN_DELTA30.248456-
DOCK_STRAIN_DELTA24.333974-
DOCK_STRAIN_DELTA25.522992-
DOCK_STRAIN_DELTA20.528879-
DOCK_STRAIN_DELTA21.536192-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT04-
DOCK_TARGETT10-
DOCK_TARGETT14-
DOCK_TARGETT18-
DOCK_TARGETT20-
EXACT_MASS350.149123816Da
FORMULAC18H18N6O2-
HBA6-
HBD3-
LOGP2.4517000000000007-
MOL_WEIGHT350.38200000000006g/mol
QED_SCORE0.49328160890886485-
ROTATABLE_BONDS6-
TPSA104.79A^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
T18 T18 selection_import_t18 1
native pose available
 0.905890159003226 -16.8064 8 0.62 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.4618306749079353 -25.0879 10 0.53 - Best pose
T10 T10 selection_import_t10 1
native pose available
 1.7412569187375289 -20.8381 14 0.82 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.587229933275944 -19.3475 6 0.75 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.2911724507580944 -24.1475 8 0.53 - Best pose
T18 — T18 1 poses · report selection_import_t18
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
254 0.905890159003226 -0.825316 -16.8064 2 14 8 0.62 - - - - no geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 20.5 Open pose
T04 — T04 1 poses · report selection_import_t04
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
245 1.4618306749079353 -1.02468 -25.0879 4 10 10 0.53 0.33 0.40 0.40 - no geometry warning; 5 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 30.2 Open pose
T10 — T10 1 poses · report selection_import_t10
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
170 1.7412569187375289 -0.910422 -20.8381 16 15 14 0.82 0.54 0.55 0.64 - no geometry warning; 5 clashes; 12 protein contact clashes; moderate strain Δ 24.3 Open pose
T20 — T20 1 poses · report selection_import_t20
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
283 2.587229933275944 -0.804169 -19.3475 6 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 21.5 Open pose
T14 — T14 1 poses · report selection_import_t14
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
258 3.2911724507580944 -0.962997 -24.1475 7 12 8 0.53 0.33 0.40 0.40 - no geometry warning; 3 clashes; 3 protein clashes; moderate strain Δ 25.5 Open pose
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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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