FAIRMol

Z56781211

ID 254

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: Oc1ccc2ccccc2c1/C=N\Nc1nnc(-c2ncc[nH]2)c2ccccc12

Formula: C22H16N6O | MW: 380.41100000000006

LogP: 4.324700000000002 | TPSA: 99.08000000000001

HBA/HBD: 6/3 | RotB: 4

InChIKey: QZBAXRCEGXLXOR-MXAYSNPKSA-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

H-bond acceptor N ×5 H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base

Functional group

Phenol Imine

Ring system

Benzene ×3 Imidazole Naphthalene Pyridazine Cinnoline
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.872555-
DOCK_BASE_INTER_RANK-1.095470-
DOCK_BASE_INTER_RANK-0.802723-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_FINAL_RANK5.107366-
DOCK_FINAL_RANK4.341165-
DOCK_FINAL_RANK6.294595-
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:ALA101-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.676590-
DOCK_MAX_CLASH_OVERLAP0.676296-
DOCK_MAX_CLASH_OVERLAP0.676273-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.649421-
DOCK_PRE_RANK4.049232-
DOCK_PRE_RANK5.028836-
DOCK_PRIMARY_POSE_ID2601-
DOCK_PRIMARY_POSE_ID14248-
DOCK_PRIMARY_POSE_ID16811-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_SCAFFOLDC(=NNc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NNc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCAFFOLDC(=NNc1nnc(-c2ncc[nH]2)c2ccccc12)c1cccc2ccccc12-
DOCK_SCORE-25.706000-
DOCK_SCORE-33.418200-
DOCK_SCORE-25.028500-
DOCK_SCORE_INTER-25.304100-
DOCK_SCORE_INTER-31.768700-
DOCK_SCORE_INTER-23.279000-
DOCK_SCORE_INTER_KCAL-6.043783-
DOCK_SCORE_INTER_KCAL-7.587827-
DOCK_SCORE_INTER_KCAL-5.560096-
DOCK_SCORE_INTER_NORM-0.872555-
DOCK_SCORE_INTER_NORM-1.095470-
DOCK_SCORE_INTER_NORM-0.802723-
DOCK_SCORE_INTRA-0.401945-
DOCK_SCORE_INTRA-1.649410-
DOCK_SCORE_INTRA-1.749580-
DOCK_SCORE_INTRA_KCAL-0.096003-
DOCK_SCORE_INTRA_KCAL-0.393955-
DOCK_SCORE_INTRA_KCAL-0.417880-
DOCK_SCORE_INTRA_NORM-0.013860-
DOCK_SCORE_INTRA_NORM-0.056876-
DOCK_SCORE_INTRA_NORM-0.060330-
DOCK_SCORE_KCAL-6.139775-
DOCK_SCORE_KCAL-7.981803-
DOCK_SCORE_KCAL-5.977957-
DOCK_SCORE_NORM-0.886415-
DOCK_SCORE_NORM-1.152350-
DOCK_SCORE_NORM-0.863053-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
DOCK_SOURCE_FORMULAC22H16N6O-
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_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP4.324700-
DOCK_SOURCE_LOGP4.324700-
DOCK_SOURCE_LOGP4.324700-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_MW380.411000-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_NAMEZ56781211-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA99.080000-
DOCK_SOURCE_TPSA99.080000-
DOCK_SOURCE_TPSA99.080000-
DOCK_STRAIN_DELTA19.632420-
DOCK_STRAIN_DELTA16.865547-
DOCK_STRAIN_DELTA33.095970-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT08-
DOCK_TARGETT09-
EXACT_MASS380.138559132Da
FORMULAC22H16N6O-
HBA6-
HBD3-
LOGP4.324700000000002-
MOL_WEIGHT380.41100000000006g/mol
QED_SCORE0.3184148348245566-
ROTATABLE_BONDS4-
TPSA99.08000000000001A^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 10
native pose available
 4.341165307844597 -33.4182 10 0.53 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 5.107365695821682 -25.706 15 0.71 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 6.294594550960285 -25.0285 14 0.67 - Best pose
T08 — T08 10 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
1395 4.341165307844597 -1.09547 -33.4182 9 12 10 0.53 0.50 0.40 0.40 - no geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 16.9 Open pose
1389 4.698016984543662 -1.09585 -32.1976 7 13 11 0.58 0.17 0.40 0.40 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 36.3 Open pose
1392 5.585988680507461 -1.08172 -29.1992 11 12 10 0.53 0.50 0.40 0.40 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 32.3 Open pose
1394 5.706286955061174 -1.1146 -34.3224 9 12 11 0.58 0.50 0.40 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 32.9 Open pose
1386 6.561936480504356 -1.04708 -25.0756 4 10 7 0.37 0.33 0.40 0.40 - no geometry warning; 16 clashes; 8 protein contact clashes; high strain Δ 41.9 Open pose
1388 7.870389425196953 -1.06311 -27.993 5 11 9 0.47 0.33 0.40 0.40 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 45.5 Open pose
1391 5.759179037996524 -1.15702 -34.696 9 10 9 0.47 0.50 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.2 Open pose
1387 8.298879183561594 -1.14306 -29.9025 11 14 13 0.68 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 34.3 Open pose
1393 8.364608122407134 -1.19651 -31.5511 12 13 12 0.63 0.33 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 25.2 Open pose
1390 12.875124913207003 -1.19523 -37.1295 4 22 15 0.79 0.50 0.80 0.80 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; moderate strain Δ 13.9 Open pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_T02
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
2601 5.107365695821682 -0.872555 -25.706 4 16 15 0.71 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; moderate strain Δ 19.6 Open pose
2606 5.751229806799754 -0.984344 -27.4911 7 17 17 0.81 0.60 0.60 0.60 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 21.7 Open pose
2603 6.19609894267377 -0.778681 -22.3694 1 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 24.1 Open pose
2600 7.774333813072116 -1.03515 -31.9582 4 17 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 25.0 Open pose
2604 7.8618367838833745 -1.01334 -27.68 3 18 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 29.8 Open pose
2602 8.65609965542092 -0.920343 -29.3871 3 17 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.3 Open pose
2607 8.763262481559165 -0.801217 -23.5699 1 13 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 39.1 Open pose
2605 11.135925612548254 -0.862861 -24.9577 4 17 16 0.76 0.40 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 4 protein clashes; high strain Δ 29.6 Open pose
T09 — T09 6 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
1614 6.294594550960285 -0.802723 -25.0285 4 19 14 0.67 0.14 0.17 0.17 - no geometry warning; 14 clashes; 9 protein contact clashes; high strain Δ 33.1 Open pose
1610 5.523253553960511 -0.820981 -27.2929 3 20 17 0.81 0.00 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.5 Open pose
1613 7.003634296654868 -0.785079 -26.2274 2 19 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 23.7 Open pose
1611 7.368158755841646 -0.864615 -23.223 2 16 16 0.76 0.29 0.33 0.33 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 29.8 Open pose
1609 8.729553461477831 -0.807118 -28.8266 3 19 14 0.67 0.14 0.17 0.17 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 21.1 Open pose
1612 14.721653671734465 -0.83967 -23.0555 7 10 7 0.33 0.29 0.17 0.17 - yes excluded; geometry warning; 16 clashes; 5 protein clashes; high strain Δ 29.8 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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