FAIRMol

Z49613286

ID 1006

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (26)
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: 0.9496999999999998 | TPSA: 167.32999999999998

HBA/HBD: 8/6 | RotB: 4

InChIKey: IDNCTMMAWXJSJE-ZEELXFFVSA-N

Recognized patterns

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

Bio motif

Resorcinol ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×6 Gatekeeper aromatic ×2 Metal chelator ×2

Functional group

Carbonyl Amide Phenol ×4 Imine ×3

Ring system

Benzene ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.736346-
DOCK_BASE_INTER_RANK-1.026900-
DOCK_BASE_INTER_RANK-0.815419-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_FINAL_RANK5.930509-
DOCK_FINAL_RANK5.530493-
DOCK_FINAL_RANK3.767490-
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:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::D:ALA2881-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.663100-
DOCK_MAX_CLASH_OVERLAP0.619773-
DOCK_MAX_CLASH_OVERLAP0.619709-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT11-
DOCK_POSE_COUNT11-
DOCK_PRE_RANK4.017982-
DOCK_PRE_RANK3.684900-
DOCK_PRE_RANK3.201012-
DOCK_PRIMARY_POSE_ID8399-
DOCK_PRIMARY_POSE_ID14984-
DOCK_PRIMARY_POSE_ID22756-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:TYR194;D:ALA288;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(C=NN=Cc1ccccc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1-
DOCK_SCORE-27.212700-
DOCK_SCORE-18.149800-
DOCK_SCORE-21.837000-
DOCK_SCORE_INTER-19.145000-
DOCK_SCORE_INTER-26.699300-
DOCK_SCORE_INTER-21.200900-
DOCK_SCORE_INTER_KCAL-4.572707-
DOCK_SCORE_INTER_KCAL-6.377021-
DOCK_SCORE_INTER_KCAL-5.063750-
DOCK_SCORE_INTER_NORM-0.736346-
DOCK_SCORE_INTER_NORM-1.026900-
DOCK_SCORE_INTER_NORM-0.815419-
DOCK_SCORE_INTRA-8.602460-
DOCK_SCORE_INTRA8.549430-
DOCK_SCORE_INTRA-0.636095-
DOCK_SCORE_INTRA_KCAL-2.054663-
DOCK_SCORE_INTRA_KCAL2.041997-
DOCK_SCORE_INTRA_KCAL-0.151929-
DOCK_SCORE_INTRA_NORM-0.330864-
DOCK_SCORE_INTRA_NORM0.328824-
DOCK_SCORE_INTRA_NORM-0.024465-
DOCK_SCORE_KCAL-6.499645-
DOCK_SCORE_KCAL-4.335007-
DOCK_SCORE_KCAL-5.215680-
DOCK_SCORE_NORM-1.046640-
DOCK_SCORE_NORM-0.698071-
DOCK_SCORE_NORM-0.839885-
DOCK_SCORE_RESTR0.534784-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.020569-
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_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_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_LOGP0.949700-
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_TPSA167.330000-
DOCK_SOURCE_TPSA163.840000-
DOCK_SOURCE_TPSA163.840000-
DOCK_STRAIN_DELTA43.875450-
DOCK_STRAIN_DELTA42.759887-
DOCK_STRAIN_DELTA21.441302-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT11-
EXACT_MASS358.09133416799995Da
FORMULAC16H14N4O6-
HBA8-
HBD6-
LOGP0.9496999999999998-
MOL_WEIGHT358.3100000000001g/mol
QED_SCORE0.2701182866434172-
ROTATABLE_BONDS4-
TPSA167.32999999999998A^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
T11 T11 dockmulti_91311c650f2e_T11 11
native pose available
 3.7674898474299745 -21.837 15 0.83 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 11
native pose available
 5.5304931353416045 -18.1498 11 0.58 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 4
native pose available
 5.930508543525348 -27.2127 10 0.53 - Best pose
T11 — T11 11 poses · report dockmulti_91311c650f2e_T11
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
2240 3.7674898474299745 -0.815419 -21.837 4 16 15 0.83 0.40 0.40 0.50 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 21.4 Open pose
2241 6.065533864957857 -0.876859 -21.6868 8 12 12 0.67 0.40 0.40 0.50 - no geometry warning; 11 clashes; 12 protein contact clashes; high strain Δ 26.6 Open pose
2243 7.512194479971583 -0.805055 -19.7086 11 11 10 0.56 0.60 0.60 0.75 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
2245 8.191619072411545 -0.892076 -19.4953 6 13 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.4 Open pose
2246 8.4542908983851 -0.809967 -15.6295 7 11 10 0.56 0.60 0.60 0.50 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 47.0 Open pose
2238 8.652151240750973 -0.86824 -28.434 7 14 13 0.72 0.60 0.80 0.75 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 41.8 Open pose
2237 9.365873352059737 -0.857347 -27.189 6 14 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 48.8 Open pose
2236 9.771932256098172 -0.821094 -24.6225 7 14 14 0.78 0.60 0.60 0.75 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 37.1 Open pose
2242 10.049806367263177 -0.762968 -21.3775 9 17 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 29.7 Open pose
2244 58.909511712270984 -0.993806 -26.7144 9 14 12 0.67 1.00 1.00 1.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
2239 60.100451342231395 -0.832049 -28.0551 6 17 12 0.67 0.60 0.60 0.75 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
T08 — T08 11 poses · report dockmulti_91311c650f2e_T08
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
2131 5.5304931353416045 -1.0269 -18.1498 8 15 11 0.58 0.67 0.60 0.60 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 42.8 Open pose
2135 5.708836738047437 -1.17914 -27.1554 11 12 9 0.47 0.50 0.80 0.80 - no geometry warning; 10 clashes; 12 protein contact clashes; high strain Δ 29.4 Open pose
2132 6.554796529684926 -1.14553 -27.5697 13 20 16 0.84 1.00 1.00 1.00 - no geometry warning; 9 clashes; 14 protein contact clashes; high strain Δ 36.7 Open pose
2129 6.095907614469235 -1.45629 -41.4862 14 11 8 0.42 0.50 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 37.4 Open pose
2133 8.277541065038891 -1.24797 -32.3346 11 15 15 0.79 0.83 0.80 0.80 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 29.1 Open pose
2134 8.599560299720377 -1.02836 -20.2966 16 17 12 0.63 0.67 0.60 0.60 - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 29.8 Open pose
2130 9.327642432628632 -1.2618 -40.8774 15 16 14 0.74 0.83 0.80 0.80 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 45.4 Open pose
2137 9.447051969812442 -1.21712 -33.8904 10 16 14 0.74 0.83 0.80 0.80 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 35.4 Open pose
2127 9.755471956508782 -0.912906 -28.3364 14 16 12 0.63 0.17 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 46.9 Open pose
2128 58.246762609028124 -1.32038 -38.821 11 19 14 0.74 0.83 0.80 0.80 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
2136 58.92269501648476 -1.1259 -29.5167 13 13 10 0.53 0.67 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
T04 — T04 4 poses · report dockmulti_91311c650f2e_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
1812 5.930508543525348 -0.736346 -27.2127 6 11 10 0.53 0.17 0.20 0.20 - no geometry warning; 10 clashes; 8 protein contact clashes; high strain Δ 43.9 Open pose
1814 8.094075059051013 -0.8453 -23.2155 7 13 12 0.63 0.17 0.20 0.40 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 44.5 Open pose
1815 8.952864073664365 -0.745928 -24.8359 4 12 12 0.63 0.17 0.20 0.60 - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 53.5 Open pose
1813 56.6760908507356 -0.959116 -25.444 4 12 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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