FAIRMol

Z44831771

ID 1681

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: C/C(=N/NC(=O)c1cccc(N/N=C(/C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O

Formula: C23H22N4O5 | MW: 434.4520000000001

LogP: 3.499100000000002 | TPSA: 146.76999999999998

HBA/HBD: 8/6 | RotB: 6

InChIKey: SEHBGEMUSZFVRB-YQTKFLBZSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Phenol ×4 Imine ×2

Ring system

Benzene ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.092250-
DOCK_BASE_INTER_RANK-0.710056-
DOCK_BASE_INTER_RANK-0.709986-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK5.047481-
DOCK_FINAL_RANK6.534931-
DOCK_FINAL_RANK5.514664-
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:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER951-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR4081-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.626130-
DOCK_MAX_CLASH_OVERLAP0.663222-
DOCK_MAX_CLASH_OVERLAP0.619622-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK4.855001-
DOCK_PRE_RANK5.101572-
DOCK_PRE_RANK4.928762-
DOCK_PRIMARY_POSE_ID14424-
DOCK_PRIMARY_POSE_ID27120-
DOCK_PRIMARY_POSE_ID34173-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:GLY199;A:GLY236;A:GLY237;A:HIS197;A:HIS333;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ALA244;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:MET70;B:PRO212;B:PRO213;B:TYR408-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCORE-35.024000-
DOCK_SCORE-19.970800-
DOCK_SCORE-17.228000-
DOCK_SCORE_INTER-34.951900-
DOCK_SCORE_INTER-22.721800-
DOCK_SCORE_INTER-22.719500-
DOCK_SCORE_INTER_KCAL-8.348122-
DOCK_SCORE_INTER_KCAL-5.427011-
DOCK_SCORE_INTER_KCAL-5.426462-
DOCK_SCORE_INTER_NORM-1.092250-
DOCK_SCORE_INTER_NORM-0.710056-
DOCK_SCORE_INTER_NORM-0.709986-
DOCK_SCORE_INTRA-0.072117-
DOCK_SCORE_INTRA2.751030-
DOCK_SCORE_INTRA5.490000-
DOCK_SCORE_INTRA_KCAL-0.017225-
DOCK_SCORE_INTRA_KCAL0.657073-
DOCK_SCORE_INTRA_KCAL1.311265-
DOCK_SCORE_INTRA_NORM-0.002254-
DOCK_SCORE_INTRA_NORM0.085970-
DOCK_SCORE_INTRA_NORM0.171562-
DOCK_SCORE_KCAL-8.365342-
DOCK_SCORE_KCAL-4.769946-
DOCK_SCORE_KCAL-4.114839-
DOCK_SCORE_NORM-1.094500-
DOCK_SCORE_NORM-0.624087-
DOCK_SCORE_NORM-0.538375-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.001547-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000048-
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_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
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_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_STRAIN_DELTA15.207998-
DOCK_STRAIN_DELTA35.889316-
DOCK_STRAIN_DELTA21.765028-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT13-
DOCK_TARGETT15-
EXACT_MASS434.15901980399997Da
FORMULAC23H22N4O5-
HBA8-
HBD6-
LOGP3.499100000000002-
MOL_WEIGHT434.4520000000001g/mol
QED_SCORE0.19881392586446375-
ROTATABLE_BONDS6-
TPSA146.76999999999998A^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
T08 T08 dockmulti_91311c650f2e_T08 12
native pose available
 5.047480814448098 -35.024 12 0.63 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 12
native pose available
 5.514664096281661 -17.228 8 0.62 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 12
native pose available
 6.534930872644692 -19.9708 12 0.63 - Best pose
T08 — T08 12 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
1571 5.047480814448098 -1.09225 -35.024 7 16 12 0.63 0.50 0.60 0.60 - no geometry warning; 17 clashes; 8 protein contact clashes; moderate strain Δ 15.2 Open pose
1570 5.220839754248632 -0.965079 -33.1639 7 13 11 0.58 0.67 0.60 0.60 - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 33.0 Open pose
1567 7.034734745245159 -1.02854 -34.5091 9 17 13 0.68 0.50 0.80 0.80 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 32.4 Open pose
1568 7.077832365516258 -0.925096 -29.7754 8 16 12 0.63 0.50 0.60 0.60 - no geometry warning; 18 clashes; 7 protein contact clashes; high strain Δ 46.5 Open pose
1563 6.8527904567846045 -1.07782 -32.9959 11 17 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.2 Open pose
1565 7.7915680476707205 -1.0726 -36.1987 10 19 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 16.8 Open pose
1566 10.215751924092832 -1.05203 -26.4925 13 15 11 0.58 0.17 0.20 0.40 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 41.7 Open pose
1574 11.006860712574133 -0.926689 -26.6876 8 14 9 0.47 0.67 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 3 protein clashes; high strain Δ 30.1 Open pose
1573 11.573356098753614 -1.07504 -29.2199 6 15 13 0.68 0.33 0.40 0.60 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 26.6 Open pose
1564 58.53987574454278 -0.913139 -26.4739 9 15 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 3 protein clashes Open pose
1569 60.11819431869992 -1.12559 -33.4208 9 17 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 20 clashes; 2 protein clashes Open pose
1572 61.87533967248145 -1.02327 -24.9808 10 17 10 0.53 0.67 0.60 0.80 - yes excluded; geometry warning; 12 clashes; 4 protein clashes Open pose
T15 — T15 12 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
3331 5.514664096281661 -0.709986 -17.228 7 12 8 0.62 - - - - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 21.8 Open pose
3332 6.514300930104395 -0.811023 -24.7053 7 15 8 0.62 - - - - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 34.8 Open pose
3340 6.861432839672721 -0.774093 -24.1119 11 17 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.1 Open pose
3333 8.762057683066876 -0.772758 -20.1524 9 14 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.9 Open pose
3336 9.834017223567862 -0.736236 -24.7111 6 14 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 49.7 Open pose
3341 9.948170496736168 -0.851297 -22.6215 8 13 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 38.2 Open pose
3338 10.380331629503385 -0.674601 -21.895 8 13 7 0.54 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 42.2 Open pose
3339 10.577950136639208 -0.732327 -18.6317 3 16 12 0.92 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 36.7 Open pose
3335 11.402162486896009 -0.760834 -22.6049 7 15 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 47.0 Open pose
3334 58.43171389563275 -0.730386 -20.5856 9 14 7 0.54 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
3342 59.410493433803396 -0.728404 -19.1634 11 16 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
3337 59.61392036921478 -0.645987 -26.2094 6 14 8 0.62 - - - - yes excluded; geometry warning; 19 clashes; 3 protein clashes Open pose
T13 — T13 12 poses · report dockmulti_91311c650f2e_T13
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
1671 6.534930872644692 -0.710056 -19.9708 12 18 12 0.63 0.44 0.43 0.57 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 35.9 Open pose
1675 8.898949347398045 -0.814327 -21.9018 9 17 12 0.63 0.22 0.43 0.43 - no geometry warning; 16 clashes; 15 protein contact clashes; high strain Δ 44.9 Open pose
1680 8.2949878414785 -0.983333 -27.3542 13 22 15 0.79 0.56 0.57 0.57 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 27.3 Open pose
1679 8.815826637471561 -0.712143 -22.1274 10 18 13 0.68 0.33 0.29 0.29 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 17.5 Open pose
1672 9.45150103842977 -0.738428 -22.3017 11 16 13 0.68 0.44 0.71 0.71 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 30.0 Open pose
1674 9.578635275680911 -0.854269 -25.6885 8 18 13 0.68 0.44 0.43 0.43 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 22.1 Open pose
1681 9.771422107661891 -0.791056 -23.7514 6 19 13 0.68 0.22 0.14 0.29 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 37.6 Open pose
1676 10.198368923558661 -0.911305 -24.5194 12 21 14 0.74 0.44 0.43 0.43 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 46.9 Open pose
1678 11.12931266546892 -0.944184 -30.2945 11 17 12 0.63 0.33 0.43 0.43 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 50.1 Open pose
1682 58.634779277316774 -0.809422 -26.0725 9 18 13 0.68 0.44 0.43 0.43 - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1677 63.04318318424959 -0.800496 -17.1413 12 17 12 0.63 0.67 0.71 0.71 - yes excluded; geometry warning; 17 clashes; 4 protein clashes Open pose
1673 64.19341332743554 -0.80142 -25.7017 12 22 13 0.68 0.33 0.29 0.29 - yes excluded; geometry warning; 16 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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