FAIRMol

Z49613286

ID 1884

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (31)
2D structure

SMILES: O=C(N/N=C\c1ccc(O)cc1O)C(=O)N/N=C\c1ccc(O)cc1O

Formula: C16H14N4O6 | MW: 358.3100000000001

LogP: 0.10939999999999961 | TPSA: 163.84

HBA/HBD: 8/6 | RotB: 4

InChIKey: IDNCTMMAWXJSJE-MZAUSLISSA-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

Resorcinol ×2 Hinge binder (C=O-NH) ×2 Hinge binder (NH-C=O) ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×6 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl ×2 Amide ×2 Phenol ×4 Imine ×2

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.809975-
DOCK_BASE_INTER_RANK-0.752071-
DOCK_BASE_INTER_RANK-0.669498-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.328359-
DOCK_FINAL_RANK5.637955-
DOCK_FINAL_RANK5.038432-
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:ASN4021-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER4751-
DOCK_IFP::A:THR3971-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP921-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
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_OVERLAP0.627848-
DOCK_MAX_CLASH_OVERLAP0.640682-
DOCK_MAX_CLASH_OVERLAP0.617604-
DOCK_POSE_COUNT11-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT13-
DOCK_PRE_RANK3.041073-
DOCK_PRE_RANK3.917293-
DOCK_PRE_RANK4.042686-
DOCK_PRIMARY_POSE_ID17612-
DOCK_PRIMARY_POSE_ID34504-
DOCK_PRIMARY_POSE_ID49642-
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_T20-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA90;B:GLY214;B:GLY215;B:LYS211;B:LYS216;B:LYS89;B:PRO187;B:PRO212;B:PRO213;B:TRP92;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:SER475;A:THR397-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCORE-23.924400-
DOCK_SCORE-17.496300-
DOCK_SCORE-16.296600-
DOCK_SCORE_INTER-21.059400-
DOCK_SCORE_INTER-19.553800-
DOCK_SCORE_INTER-17.407000-
DOCK_SCORE_INTER_KCAL-5.029953-
DOCK_SCORE_INTER_KCAL-4.670347-
DOCK_SCORE_INTER_KCAL-4.157592-
DOCK_SCORE_INTER_NORM-0.809975-
DOCK_SCORE_INTER_NORM-0.752071-
DOCK_SCORE_INTER_NORM-0.669498-
DOCK_SCORE_INTRA-2.865080-
DOCK_SCORE_INTRA2.057490-
DOCK_SCORE_INTRA1.110320-
DOCK_SCORE_INTRA_KCAL-0.684313-
DOCK_SCORE_INTRA_KCAL0.491423-
DOCK_SCORE_INTRA_KCAL0.265195-
DOCK_SCORE_INTRA_NORM-0.110195-
DOCK_SCORE_INTRA_NORM0.079134-
DOCK_SCORE_INTRA_NORM0.042705-
DOCK_SCORE_KCAL-5.714247-
DOCK_SCORE_KCAL-4.178921-
DOCK_SCORE_KCAL-3.892378-
DOCK_SCORE_NORM-0.920171-
DOCK_SCORE_NORM-0.672936-
DOCK_SCORE_NORM-0.626794-
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_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_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_FORMULAC16H14N4O6-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.109400-
DOCK_SOURCE_LOGP0.109400-
DOCK_SOURCE_LOGP0.109400-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_MW358.310000-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_NAMEZ49613286-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA163.840000-
DOCK_SOURCE_TPSA163.840000-
DOCK_SOURCE_TPSA163.840000-
DOCK_STRAIN_DELTA33.454767-
DOCK_STRAIN_DELTA40.677695-
DOCK_STRAIN_DELTA28.595772-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT15-
DOCK_TARGETT20-
EXACT_MASS358.09133416799995Da
FORMULAC16H14N4O6-
HBA8-
HBD6-
LOGP0.10939999999999961-
MOL_WEIGHT358.3100000000001g/mol
QED_SCORE0.2578914065718733-
ROTATABLE_BONDS4-
TPSA163.84A^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
T09 T09 dockmulti_91311c650f2e_T09 11
native pose available
 4.328359010867748 -23.9244 18 0.86 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 13
native pose available
 5.038431889466339 -16.2966 8 1.00 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 7
native pose available
 5.637955144796239 -17.4963 6 0.46 - Best pose
T09 — T09 11 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
2415 4.328359010867748 -0.809975 -23.9244 6 18 18 0.86 0.86 0.83 0.83 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 33.5 Open pose
2412 5.829687075564981 -0.832636 -22.434 6 13 11 0.52 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 20.8 Open pose
2405 6.6816651600804935 -0.861636 -28.6154 7 15 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 31.9 Open pose
2410 7.495529689095572 -1.04777 -30.4064 7 15 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 17.3 Open pose
2407 8.084141583377296 -0.932291 -29.7062 11 16 12 0.57 0.43 0.50 0.50 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 35.7 Open pose
2414 8.677738580357925 -0.827472 -18.9602 8 18 14 0.67 0.29 0.33 0.33 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 43.5 Open pose
2408 9.17300753813821 -0.805452 -21.9036 10 17 16 0.76 0.57 0.67 0.67 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 53.3 Open pose
2409 9.820574451261686 -0.834189 -17.9374 4 14 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 37.6 Open pose
2411 11.099704733016738 -1.03105 -21.0474 7 15 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 43.1 Open pose
2413 57.77312517632388 -0.857633 -20.7643 8 16 12 0.57 0.43 0.50 0.50 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
2406 59.07409088377007 -1.02363 -32.4519 9 15 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
T20 — T20 13 poses · report dockmulti_91311c650f2e_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
2677 5.038431889466339 -0.669498 -16.2966 8 12 8 1.00 0.00 0.00 0.00 - no geometry warning; 9 clashes; 9 protein contact clashes; high strain Δ 28.6 Open pose
2667 6.2405103950104905 -0.738524 -19.9194 8 13 6 0.75 0.00 0.00 0.00 - no geometry warning; 8 clashes; 13 protein contact clashes; high strain Δ 32.3 Open pose
2670 7.069356407387328 -0.820798 -26.7349 10 12 8 1.00 1.00 1.00 1.00 - no geometry warning; 12 clashes; 8 protein contact clashes; high strain Δ 58.0 Open pose
2668 5.8731998514986845 -0.88289 -25.9172 10 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.7 Open pose
2673 6.889280513615519 -0.674184 -20.853 5 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.7 Open pose
2672 7.643070831071425 -0.990615 -23.7023 10 12 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 38.9 Open pose
2679 7.769987197231765 -0.793052 -28.9673 11 11 6 0.75 0.50 1.00 1.00 - yes excluded; hard geometry fail; 1 severe clash; 9 protein contact clashes; high strain Δ 55.2 Open pose
2674 7.930192811174134 -0.898743 -18.3407 12 14 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 49.9 Open pose
2675 7.983931629608447 -0.794079 -12.9431 13 13 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 32.5 Open pose
2671 8.31660934333912 -0.820323 -18.5716 9 14 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 18.0 Open pose
2678 12.800481267401187 -0.646476 -26.1617 10 12 7 0.88 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; very favorable intra outlier; high strain Δ 49.6 Open pose
2669 56.13611148038541 -0.827769 -24.2831 9 14 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
2676 57.28215679164077 -0.926291 -20.2228 9 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
T15 — T15 7 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
3662 5.637955144796239 -0.752071 -17.4963 7 12 6 0.46 - - - - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 40.7 Open pose
3657 7.208306332508323 -0.906547 -20.5862 11 14 9 0.69 - - - - no geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 50.8 Open pose
3658 7.061482486378085 -0.931099 -25.05 10 14 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 36.2 Open pose
3656 7.52105056525113 -0.810097 -9.84827 11 16 7 0.54 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high normalized intra; high strain Δ 38.3 Open pose
3660 8.711592281760959 -0.951243 -22.0595 8 12 8 0.62 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 41.6 Open pose
3659 9.895262974581033 -1.00003 -17.1581 10 16 7 0.54 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 38.0 Open pose
3661 60.65652870079289 -0.768662 -18.887 8 14 6 0.46 - - - - yes excluded; geometry warning; 9 clashes; 4 protein clashes 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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